cyclohexylsulfanylmethylbenzene

C13H18S — CID 5142458

IUPACcyclohexylsulfanylmethylbenzene
SMILESc1ccc(CSC2CCCCC2)cc1
InChIInChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyVCOSQMBNAFUJFK-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.25
Rot. Bonds3

About cyclohexylsulfanylmethylbenzene

cyclohexylsulfanylmethylbenzene (PubChem CID 5142458) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is cyclohexylsulfanylmethylbenzene.

Molecular Properties

Compound Namecyclohexylsulfanylmethylbenzene
PubChem CID5142458
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Namecyclohexylsulfanylmethylbenzene
SMILESc1ccc(CSC2CCCCC2)cc1
InChIInChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyVCOSQMBNAFUJFK-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfanylmethylbenzene?
The IUPAC name of cyclohexylsulfanylmethylbenzene (CID 5142458) is cyclohexylsulfanylmethylbenzene.
What is the SMILES notation for cyclohexylsulfanylmethylbenzene?
The canonical SMILES for cyclohexylsulfanylmethylbenzene is c1ccc(CSC2CCCCC2)cc1.
What is the InChIKey of cyclohexylsulfanylmethylbenzene?
The InChIKey is VCOSQMBNAFUJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of cyclohexylsulfanylmethylbenzene?
cyclohexylsulfanylmethylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfanylmethylbenzene is sourced from PubChem (CID 5142458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).