2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol

C22H30S5 — CID 20768489

IUPAC2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
SMILESSCC(CSCC(CS)SCCc1ccccc1)SCCc1ccccc1
InChIInChI=1S/C22H30S5/c23-15-21(26-13-11-19-7-3-1-4-8-19)17-25-18-22(16-24)27-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2
InChIKeyVTMLQAVJPHRNJS-UHFFFAOYSA-N
MW454.82 g/mol
LogP6.27
Rot. Bonds14

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

2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol (PubChem CID 20768489) has the molecular formula C22H30S5 and a molecular weight of 454.82 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
PubChem CID20768489
Molecular FormulaC22H30S5
Molecular Weight454.82 g/mol
Exact Mass454.10
IUPAC Name2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol
SMILESSCC(CSCC(CS)SCCc1ccccc1)SCCc1ccccc1
InChIInChI=1S/C22H30S5/c23-15-21(26-13-11-19-7-3-1-4-8-19)17-25-18-22(16-24)27-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2
InChIKeyVTMLQAVJPHRNJS-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethylsulfanyl)ethylbenzene
CID 155555822
1-(2-phenylethylsulfanyl)-3-[[3-(2-phenylethylsulfanyl)-2-sulfanylpropyl]disulfanyl]propane-2-thiol
CID 20768464
3-[2-[2,3-bis(sulfanyl)propylsulfanyl]-3-sulfanylpropyl]sulfanylpropane-1,2-dithiol
CID 161244767
1-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylbutane-2-thiol
CID 170374294
benzene;2-phenylethylbenzene
CID 18982764
(2R)-2-amino-3-benzylsulfanylpropane-1-thiol
CID 121215749
2-(2-sulfanylethylsulfanyl)-3-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propyl]sulfanylpropane-1-thiol;2-sulfanylpropane-1,3-diol
CID 163915227
2-(2-phenylethylsulfanyl)phenol
CID 10823369
[4-(2-phenylethyl)phenyl]methanethiol
CID 88715402
2-propylsulfanyl-3-(2-sulfanylethylsulfanyl)propane-1-thiol
CID 20695357
hafnium;2-phenylethylbenzene
CID 173109801
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol?
The IUPAC name of 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol (CID 20768489) is 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol is SCC(CSCC(CS)SCCc1ccccc1)SCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol?
The InChIKey is VTMLQAVJPHRNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S5/c23-15-21(26-13-11-19-7-3-1-4-8-19)17-25-18-22(16-24)27-14-12-20-9-5-2-6-10-20/h1-10,21-24H,11-18H2.
What are the key properties of 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol?
2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol has a molecular weight of 454.82 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-3-[2-(2-phenylethylsulfanyl)-3-sulfanylpropyl]sulfanylpropane-1-thiol is sourced from PubChem (CID 20768489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).