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

C32H34S6 — CID 20768500

IUPAC[1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene
SMILESc1ccc(CSCC(CSSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C32H34S6/c1-5-13-27(14-6-1)21-33-23-31(37-29-17-9-3-10-18-29)25-35-36-26-32(38-30-19-11-4-12-20-30)24-34-22-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2
InChIKeyKJFSHPNZJWPWIO-UHFFFAOYSA-N
MW611.03 g/mol
LogP10.56
Rot. Bonds17

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

[1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene (PubChem CID 20768500) has the molecular formula C32H34S6 and a molecular weight of 611.03 g/mol. Its IUPAC name is [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene
PubChem CID20768500
Molecular FormulaC32H34S6
Molecular Weight611.03 g/mol
Exact Mass610.10
IUPAC Name[1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene
SMILESc1ccc(CSCC(CSSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1
InChIInChI=1S/C32H34S6/c1-5-13-27(14-6-1)21-33-23-31(37-29-17-9-3-10-18-29)25-35-36-26-32(38-30-19-11-4-12-20-30)24-34-22-28-15-7-2-8-16-28/h1-20,31-32H,21-26H2
InChIKeyKJFSHPNZJWPWIO-UHFFFAOYSA-N
XLogP10.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene?
The IUPAC name of [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene (CID 20768500) is [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene.
What is the SMILES notation for [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene?
The canonical SMILES for [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene is c1ccc(CSCC(CSSCC(CSCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1.
What is the InChIKey of [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene?
The InChIKey is KJFSHPNZJWPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34S6/c1-5-13-27(14-6-1)21-33-23-31(37-29-17-9-3-10-18-29)25-35-36-26-32(38-30-19-11-4-12-20-30)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)disulfanyl]propan-2-yl]sulfanylbenzene?
[1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene has a molecular weight of 611.03 g/mol, XLogP of 10.56, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzylsulfanyl-3-[(3-benzylsulfanyl-2-phenylsulfanylpropyl)disulfanyl]propan-2-yl]sulfanylbenzene is sourced from PubChem (CID 20768500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).