1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol

C22H30S6 — CID 20768464

IUPAC1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol
SMILESSC(CSCCc1ccccc1)CSSCC(S)CSCCc1ccccc1
InChIInChI=1S/C22H30S6/c23-21(15-25-13-11-19-7-3-1-4-8-19)17-27-28-18-22(24)16-26-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2
InChIKeyOWFPPZOKUUWKLS-UHFFFAOYSA-N
MW486.88 g/mol
LogP6.92
Rot. Bonds15

About 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol

1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol (PubChem CID 20768464) has the molecular formula C22H30S6 and a molecular weight of 486.88 g/mol. Its IUPAC name is 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol.

Molecular Properties

Compound Name1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol
PubChem CID20768464
Molecular FormulaC22H30S6
Molecular Weight486.88 g/mol
Exact Mass486.07
IUPAC Name1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol
SMILESSC(CSCCc1ccccc1)CSSCC(S)CSCCc1ccccc1
InChIInChI=1S/C22H30S6/c23-21(15-25-13-11-19-7-3-1-4-8-19)17-27-28-18-22(24)16-26-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2
InChIKeyOWFPPZOKUUWKLS-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol with MolForge

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Related Compounds

2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
CID 20768489
benzene;2-phenylethylbenzene
CID 18982764
2-(benzyldisulfanyl)ethylbenzene
CID 88836915
2-(3-methylpentylsulfanyl)ethylbenzene
CID 153445059
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
(2R)-4-phenylbutane-2-thiol
CID 28974861
2-(difluoromethylsulfanyl)ethylbenzene
CID 155555822
2-amino-3-(4-phenylbutylsulfanyl)propanoic acid
CID 114333733
hafnium;2-phenylethylbenzene
CID 173109801
5-phenyl-1-propylsulfanylpentan-2-ol
CID 65130251
2-but-2-ynylsulfanylethylbenzene
CID 10997826

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol?
The IUPAC name of 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol (CID 20768464) is 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol.
What is the SMILES notation for 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol?
The canonical SMILES for 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol is SC(CSCCc1ccccc1)CSSCC(S)CSCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol?
The InChIKey is OWFPPZOKUUWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S6/c23-21(15-25-13-11-19-7-3-1-4-8-19)17-27-28-18-22(24)16-26-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2.
What are the key properties of 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol?
1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol has a molecular weight of 486.88 g/mol, XLogP of 6.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol is sourced from PubChem (CID 20768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).