4-benzylsulfanylbutylsulfanylbenzene

C17H20S2 — CID 10803322

IUPAC4-benzylsulfanylbutylsulfanylbenzene
SMILESc1ccc(CSCCCCSc2ccccc2)cc1
InChIInChI=1S/C17H20S2/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2
InChIKeyYJOHCVUOJZRSMO-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.49
Rot. Bonds8

About 4-benzylsulfanylbutylsulfanylbenzene

4-benzylsulfanylbutylsulfanylbenzene (PubChem CID 10803322) has the molecular formula C17H20S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 4-benzylsulfanylbutylsulfanylbenzene.

Molecular Properties

Compound Name4-benzylsulfanylbutylsulfanylbenzene
PubChem CID10803322
Molecular FormulaC17H20S2
Molecular Weight288.48 g/mol
Exact Mass288.10
IUPAC Name4-benzylsulfanylbutylsulfanylbenzene
SMILESc1ccc(CSCCCCSc2ccccc2)cc1
InChIInChI=1S/C17H20S2/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2
InChIKeyYJOHCVUOJZRSMO-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
tris(4-benzylsulfanylbutyl) borate
CID 139922331
4-phenylsulfanylbutylazanium chloride
CID 118514341
5-phenylsulfanylpentan-1-amine
CID 15227684
2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
CID 59449623
4-benzylsulfanylbutanoic acid
CID 22388924
4-isothiocyanatobutylsulfanylmethylbenzene
CID 71699223
2-fluoroethylsulfanylmethylbenzene
CID 15639805
5-(3-benzylsulfanylpropylsulfanyl)-2H-tetrazole
CID 151701206
6-benzylsulfanylhexoxy-oxido-oxophosphanium
CID 58473223

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbutylsulfanylbenzene?
The IUPAC name of 4-benzylsulfanylbutylsulfanylbenzene (CID 10803322) is 4-benzylsulfanylbutylsulfanylbenzene.
What is the SMILES notation for 4-benzylsulfanylbutylsulfanylbenzene?
The canonical SMILES for 4-benzylsulfanylbutylsulfanylbenzene is c1ccc(CSCCCCSc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanylbutylsulfanylbenzene?
The InChIKey is YJOHCVUOJZRSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S2/c1-3-9-16(10-4-1)15-18-13-7-8-14-19-17-11-5-2-6-12-17/h1-6,9-12H,7-8,13-15H2.
What are the key properties of 4-benzylsulfanylbutylsulfanylbenzene?
4-benzylsulfanylbutylsulfanylbenzene has a molecular weight of 288.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbutylsulfanylbenzene is sourced from PubChem (CID 10803322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).