3-benzylsulfanylpropylsulfanylmethylbenzene

C17H20S2 — CID 13214429

IUPAC3-benzylsulfanylpropylsulfanylmethylbenzene
SMILESc1ccc(CSCCCSCc2ccccc2)cc1
InChIInChI=1S/C17H20S2/c1-3-8-16(9-4-1)14-18-12-7-13-19-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyJMXCYNVSDZSVQC-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.24
Rot. Bonds8

About 3-benzylsulfanylpropylsulfanylmethylbenzene

3-benzylsulfanylpropylsulfanylmethylbenzene (PubChem CID 13214429) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-benzylsulfanylpropylsulfanylmethylbenzene.

Molecular Properties

Compound Name3-benzylsulfanylpropylsulfanylmethylbenzene
PubChem CID13214429
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name3-benzylsulfanylpropylsulfanylmethylbenzene
SMILESc1ccc(CSCCCSCc2ccccc2)cc1
InChIInChI=1S/C17H20S2/c1-3-8-16(9-4-1)14-18-12-7-13-19-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2
InChIKeyJMXCYNVSDZSVQC-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
4-benzylsulfanylbutanoic acid
CID 22388924
2-fluoroethylsulfanylmethylbenzene
CID 15639805
tris(4-benzylsulfanylbutyl) borate
CID 139922331
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
4-isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole
CID 151701206
benzylsulfanylmethylbenzene;1,1'-biphenyl
CID 66703910
N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 118584944
1-bromo-4-[3-[(4-bromophenyl)methylsulfanyl]propylsulfanylmethyl]benzene
CID 4084287
2-benzylsulfanylethyl(trifluoro)silane
CID 71331448

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylpropylsulfanylmethylbenzene?
The IUPAC name of 3-benzylsulfanylpropylsulfanylmethylbenzene (CID 13214429) is 3-benzylsulfanylpropylsulfanylmethylbenzene.
What is the SMILES notation for 3-benzylsulfanylpropylsulfanylmethylbenzene?
The canonical SMILES for 3-benzylsulfanylpropylsulfanylmethylbenzene is c1ccc(CSCCCSCc2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanylpropylsulfanylmethylbenzene?
The InChIKey is JMXCYNVSDZSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S2/c1-3-8-16(9-4-1)14-18-12-7-13-19-15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2.
What are the key properties of 3-benzylsulfanylpropylsulfanylmethylbenzene?
3-benzylsulfanylpropylsulfanylmethylbenzene has a molecular weight of 288.48 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropylsulfanylmethylbenzene is sourced from PubChem (CID 13214429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).