benzylsulfanylbenzene

C13H12S — CID 13255

IUPACbenzylsulfanylbenzene
SMILESc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyLKMCJXXOBRCATQ-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.98
Rot. Bonds3

About benzylsulfanylbenzene

benzylsulfanylbenzene (PubChem CID 13255) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is benzylsulfanylbenzene.

Molecular Properties

Compound Namebenzylsulfanylbenzene
PubChem CID13255
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Namebenzylsulfanylbenzene
SMILESc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyLKMCJXXOBRCATQ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzylsulfanylbenzene?
The IUPAC name of benzylsulfanylbenzene (CID 13255) is benzylsulfanylbenzene.
What is the SMILES notation for benzylsulfanylbenzene?
The canonical SMILES for benzylsulfanylbenzene is c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of benzylsulfanylbenzene?
The InChIKey is LKMCJXXOBRCATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of benzylsulfanylbenzene?
benzylsulfanylbenzene has a molecular weight of 200.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylbenzene is sourced from PubChem (CID 13255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).