cyclohexylmethylsulfanylbenzene

C13H18S — CID 13087926

IUPACcyclohexylmethylsulfanylbenzene
SMILESc1ccc(SCC2CCCCC2)cc1
InChIInChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeyOXNDJNKMQSIGDA-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.36
Rot. Bonds3

About cyclohexylmethylsulfanylbenzene

cyclohexylmethylsulfanylbenzene (PubChem CID 13087926) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is cyclohexylmethylsulfanylbenzene.

Molecular Properties

Compound Namecyclohexylmethylsulfanylbenzene
PubChem CID13087926
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Namecyclohexylmethylsulfanylbenzene
SMILESc1ccc(SCC2CCCCC2)cc1
InChIInChI=1S/C13H18S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2
InChIKeyOXNDJNKMQSIGDA-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethylsulfanylbenzene?
The IUPAC name of cyclohexylmethylsulfanylbenzene (CID 13087926) is cyclohexylmethylsulfanylbenzene.
What is the SMILES notation for cyclohexylmethylsulfanylbenzene?
The canonical SMILES for cyclohexylmethylsulfanylbenzene is c1ccc(SCC2CCCCC2)cc1.
What is the InChIKey of cyclohexylmethylsulfanylbenzene?
The InChIKey is OXNDJNKMQSIGDA-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/h2,5-6,9-10,12H,1,3-4,7-8,11H2.
What are the key properties of cyclohexylmethylsulfanylbenzene?
cyclohexylmethylsulfanylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethylsulfanylbenzene is sourced from PubChem (CID 13087926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).