[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene

C32H34S5 — CID 20768501

IUPAC[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene
SMILESc1ccc(CSCC(CSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C32H34S5/c1-5-13-27(14-6-1)21-33-23-31(36-29-17-9-3-10-18-29)25-35-26-32(37-30-19-11-4-12-20-30)24-34-22-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2
InChIKeyDQKCHGUJMQMIRY-UHFFFAOYSA-N
MW578.96 g/mol
LogP9.91
Rot. Bonds16

About [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene

[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene (PubChem CID 20768501) has the molecular formula C32H34S5 and a molecular weight of 578.96 g/mol. Its IUPAC name is [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene
PubChem CID20768501
Molecular FormulaC32H34S5
Molecular Weight578.96 g/mol
Exact Mass578.13
IUPAC Name[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene
SMILESc1ccc(CSCC(CSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C32H34S5/c1-5-13-27(14-6-1)21-33-23-31(36-29-17-9-3-10-18-29)25-35-26-32(37-30-19-11-4-12-20-30)24-34-22-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2
InChIKeyDQKCHGUJMQMIRY-UHFFFAOYSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl phenyl sulfide
CID 13255
Phenyl 3-phenylpropyl sulphide
CID 141544
Alpha,alpha-bis(phenylthio)toluene
CID 608010
Sulfide, benzyl trityl
CID 245019
p-Bis((phenylthio)methyl)benzene
CID 611565
Hexakis(benzylthio)benzene
CID 4102356
1-Methyl-2-tritylsulfanylbenzene
CID 408597
((((Benzylthio)(diphenyl)methyl)thio)methyl)benzene
CID 245020
4H-Thiopyran, 4-(2,6-diphenyl-4H-thiopyran-4-ylidene)-2,6-diphenyl-
CID 142611
Benzene, 1,1'-[(1-phenylethylidene)bis(thio)]bis-
CID 4296225
(3,3-Bis(benzylthio)-1-propenyl)benzene
CID 5933112
1,1'-[Cyclohexylidenebis(thiomethylene)]bis[benzene]
CID 377593

Frequently Asked Questions

What is the IUPAC name of [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene?
The IUPAC name of [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene (CID 20768501) is [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene.
What is the SMILES notation for [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene?
The canonical SMILES for [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene is c1ccc(CSCC(CSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene?
The InChIKey is DQKCHGUJMQMIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34S5/c1-5-13-27(14-6-1)21-33-23-31(36-29-17-9-3-10-18-29)25-35-26-32(37-30-19-11-4-12-20-30)24-34-22-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2.
What are the key properties of [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene?
[1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene has a molecular weight of 578.96 g/mol, XLogP of 9.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzylsulfanyl-3-(3-benzylsulfanyl-2-phenylsulfanylpropyl)sulfanylpropan-2-yl]sulfanylbenzene is sourced from PubChem (CID 20768501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).