3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene

C23H32S4 — CID 15805005

IUPAC3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
SMILESc1ccc(CSCCCSCCCSCCCSCc2ccccc2)cc1
InChIInChI=1S/C23H32S4/c1-3-10-22(11-4-1)20-26-18-8-16-24-14-7-15-25-17-9-19-27-21-23-12-5-2-6-13-23/h1-6,10-13H,7-9,14-21H2
InChIKeyLXNABYWZAQBPAI-UHFFFAOYSA-N
MW436.78 g/mol
LogP7.49
Rot. Bonds16

About 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene

3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene (PubChem CID 15805005) has the molecular formula C23H32S4 and a molecular weight of 436.78 g/mol. Its IUPAC name is 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene.

Molecular Properties

Compound Name3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
PubChem CID15805005
Molecular FormulaC23H32S4
Molecular Weight436.78 g/mol
Exact Mass436.14
IUPAC Name3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
SMILESc1ccc(CSCCCSCCCSCCCSCc2ccccc2)cc1
InChIInChI=1S/C23H32S4/c1-3-10-22(11-4-1)20-26-18-8-16-24-14-7-15-25-17-9-19-27-21-23-12-5-2-6-13-23/h1-6,10-13H,7-9,14-21H2
InChIKeyLXNABYWZAQBPAI-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.78
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
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-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene?
The IUPAC name of 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene (CID 15805005) is 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene.
What is the SMILES notation for 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene?
The canonical SMILES for 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene is c1ccc(CSCCCSCCCSCCCSCc2ccccc2)cc1.
What is the InChIKey of 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene?
The InChIKey is LXNABYWZAQBPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32S4/c1-3-10-22(11-4-1)20-26-18-8-16-24-14-7-15-25-17-9-19-27-21-23-12-5-2-6-13-23/h1-6,10-13H,7-9,14-21H2.
What are the key properties of 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene?
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene has a molecular weight of 436.78 g/mol, XLogP of 7.49, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene is sourced from PubChem (CID 15805005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).