1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene

C18H20S3 — CID 134183792

IUPAC1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
SMILESCc1ccc(CSS/C=C\CSCc2ccccc2)cc1
InChIInChI=1S/C18H20S3/c1-16-8-10-18(11-9-16)15-21-20-13-5-12-19-14-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3/b13-5-
InChIKeyUZOJYMFAAQJWPH-ACAGNQJTSA-N
MW332.56 g/mol
LogP6.32
Rot. Bonds8

About 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene

1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene (PubChem CID 134183792) has the molecular formula C18H20S3 and a molecular weight of 332.56 g/mol. Its IUPAC name is 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
PubChem CID134183792
Molecular FormulaC18H20S3
Molecular Weight332.56 g/mol
Exact Mass332.07
IUPAC Name1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
SMILESCc1ccc(CSS/C=C\CSCc2ccccc2)cc1
InChIInChI=1S/C18H20S3/c1-16-8-10-18(11-9-16)15-21-20-13-5-12-19-14-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3/b13-5-
InChIKeyUZOJYMFAAQJWPH-ACAGNQJTSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
CID 56611271
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340749
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850
S-benzylsulfanyl methanethioate
CID 173425612
4-(3-phenylprop-2-enylsulfanylmethyl)phenol
CID 67683497
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
1-benzyl-4-methylbenzene;toluene
CID 144690555
4-[(4-methylphenyl)methylsulfanylmethyl]aniline
CID 82177912
1-methyl-4-(methylsulfanylmethylsulfanylmethyl)benzene
CID 134212555

Frequently Asked Questions

What is the IUPAC name of 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene?
The IUPAC name of 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene (CID 134183792) is 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene.
What is the SMILES notation for 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene?
The canonical SMILES for 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene is Cc1ccc(CSS/C=C\CSCc2ccccc2)cc1.
What is the InChIKey of 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene?
The InChIKey is UZOJYMFAAQJWPH-ACAGNQJTSA-N. The full InChI is InChI=1S/C18H20S3/c1-16-8-10-18(11-9-16)15-21-20-13-5-12-19-14-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3/b13-5-.
What are the key properties of 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene?
1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene has a molecular weight of 332.56 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene is sourced from PubChem (CID 134183792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).