1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene

C18H20OS3 — CID 139340755

IUPAC1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
SMILESCOc1ccc(CSS/C=C/CSCc2ccccc2)cc1
InChIInChI=1S/C18H20OS3/c1-19-18-10-8-17(9-11-18)15-22-21-13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14-15H2,1H3/b13-5+
InChIKeyBMJQIIYHESCRFN-WLRTZDKTSA-N
MW348.56 g/mol
LogP6.02
Rot. Bonds9

About 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene

1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene (PubChem CID 139340755) has the molecular formula C18H20OS3 and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
PubChem CID139340755
Molecular FormulaC18H20OS3
Molecular Weight348.56 g/mol
Exact Mass348.07
IUPAC Name1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
SMILESCOc1ccc(CSS/C=C/CSCc2ccccc2)cc1
InChIInChI=1S/C18H20OS3/c1-19-18-10-8-17(9-11-18)15-22-21-13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14-15H2,1H3/b13-5+
InChIKeyBMJQIIYHESCRFN-WLRTZDKTSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
CID 134183792
1-[[[(Z)-3-benzylsulfinylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340850
(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
CID 56611271
1-fluoro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340854
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
3-(benzylsulfanylmethyl)benzenethiol;(4-methoxyphenyl)methanethiol
CID 154664317
1,2-dichloro-4-[[[(Z)-3-(3-methoxyphenyl)sulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340758
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972

Frequently Asked Questions

What is the IUPAC name of 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene (CID 139340755) is 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene is COc1ccc(CSS/C=C/CSCc2ccccc2)cc1.
What is the InChIKey of 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
The InChIKey is BMJQIIYHESCRFN-WLRTZDKTSA-N. The full InChI is InChI=1S/C18H20OS3/c1-19-18-10-8-17(9-11-18)15-22-21-13-5-12-20-14-16-6-3-2-4-7-16/h2-11,13H,12,14-15H2,1H3/b13-5+.
What are the key properties of 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene?
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene has a molecular weight of 348.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene is sourced from PubChem (CID 139340755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).