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Allyl Sulfide

PubChem CID: 11617

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Compound Synonyms DIALLYL SULFIDE, Allyl sulfide, 592-88-1, Diallyl sulphide, Diallyl thioether, 1-Propene, 3,3'-thiobis-, Diallyl monosulfide, Thioallyl ether, Allyl monosulfide, diallylsulfide, Allyl sulphide, 2-Propenyl sulphide, 3,3-Thiobis(1-propene), 3-prop-2-enylsulfanylprop-1-ene, FEMA No. 2042, NSC 20947, 3-(prop-2-en-1-ylsulfanyl)prop-1-ene, di-2-Propenyl sulfide, CCRIS 3252, 3-Allylsulfanyl-propene, Di(2-propenyl) sulfide, HSDB 7333, Bis(2-propenyl) sulfide, Dially monosulfide, EINECS 209-775-1, 60G7CF7CWZ, diallyl monosulphide, MFCD00008658, BRN 1736016, AI3-18865, NSC-20947, ALLYL SULFIDE [MI], ALLYL SULFIDE [FHFI], ALLYL SULFIDE [HSDB], 3,3'-thiobis(prop-1-ene), CHEBI:4489, CHEMBL170458, ALLYL SULFIDE [USP-RS], DI(2-PROPENYL) SULPHIDE, BIS(2-PROPENYL) SULPHIDE, 4-01-00-02097 (Beilstein Handbook Reference), NSC20947, ALLYL SULFIDE (USP-RS), 3-allylsulfanylprop-1-ene, UNII-60G7CF7CWZ, diallylsulfane, Diallysulfide, Diallyl thioather, 2Propenyl sulphide, di-2-propenylsulfide, 3,3'-Thiobispropane, Allyl sulfide, 97%, Diallyl sulfide (DAS), Spectrum2_000837, Spectrum3_001991, 1-Propene,3'-thiobis-, 3,3'Thiobis(1propene), 4-Thia-1,6-heptadiene, 3,3'-Thiobis-1-propene, SCHEMBL45800, BSPBio_003591, Prop-1-ene-3,3'-thiobis, (CH2=CHCH2)2S, 3-(Allylsulfanyl)-1-propene, SPECTRUM1505293, SPBio_000793, Allyl sulfide, >=97%, FG, WLN: 1U2S2U1, DTXSID6060470, 3-(Allylsulfanyl)-1-propene #, FEMA 2042, KBio3_003027, 3,3'-Thiobis-1-propene, 9CI, Allyl sulfide, analytical standard, AAA59288, BDBM50318452, CCG-40295, STL453662, AKOS015897442, SDCCGMLS-0066835.P001, NCGC00095345-01, NCGC00095345-02, LS-13159, DB-053358, A0235, NS00012208, C08370, EN300-220520, SR-05000002373, SR-05000002373-1, Q11587666, Z1208219429, Allyl sulfide, United States Pharmacopeia (USP) Reference Standard, 209-775-1
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Deep Smiles C=CCSCC=C
Heavy Atom Count 7.0
Classyfire Class Allyl sulfur compounds
Description Di-2-propenyl sulfide, also known as allyl sulfide or 3-allylsulfanyl-propene, is a member of the class of compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound and can be found in a number of food items such as onion-family vegetables, garden cress, horseradish, and brassicas, which makes di-2-propenyl sulfide a potential biomarker for the consumption of these food products. Di-2-propenyl sulfide can be found primarily in urine.
Isotope Atom Count 0.0
Molecular Complexity 49.2
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O75762, Q16637, Q9Y6L6, Q9NPD5, P09917
Iupac Name 3-prop-2-enylsulfanylprop-1-ene
Prediction Hob 1.0
Class Allyl sulfur compounds
Veber Rule True
Classyfire Superclass Organosulfur compounds
Target Id NPT346, NPT93, NPT570
Xlogp 2.2
Superclass Organosulfur compounds
Gsk 4 400 Rule True
Molecular Formula C6H10S
Prediction Swissadme 0.0
Inchi Key UBJVUCKUDDKUJF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -2.012
Rotatable Bond Count 4.0
State Liquid
Logd 2.489
Synonyms Allyl sulfide, Allyl sulphide, Di-2-propenyl sulphide, 3,3'-Thiobis-1-propene, 9ci, 3-(Allylsulfanyl)-1-propene, 4-Thia-1,6-heptadiene, Allyl monosulfide, Dially monosulfide, Diallyl monosulfide, Diallyl sulfide, Diallyl sulphide, Diallyl thioether, Diallylsulfide, FEMA 2042, Thioallyl ether, Garlic oil, Di-2-propenyl-sulphane, allyl sulfide, diallyl sulfide, diallyl sulphide, diallyl-sulfide
Esol Class Very soluble
Functional Groups C=CC, CSC
Compound Name Allyl Sulfide
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 114.05
Formal Charge 0.0
Monoisotopic Mass 114.05
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 114.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.6449206
Inchi InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Smiles C=CCSCC=C
Nring 0.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Allyl sulfur compounds

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