6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile

C20H29NS — CID 134253972

IUPAC6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile
SMILESCC1(C#N)CCCCC(C)(SCc2ccccc2)CCCC1
InChIInChI=1S/C20H29NS/c1-19(17-21)12-6-8-14-20(2,15-9-7-13-19)22-16-18-10-4-3-5-11-18/h3-5,10-11H,6-9,12-16H2,1-2H3
InChIKeyAIHJZUZRPGLJHW-UHFFFAOYSA-N
MW315.53 g/mol
LogP6.34
Rot. Bonds3

About 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile

6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile (PubChem CID 134253972) has the molecular formula C20H29NS and a molecular weight of 315.53 g/mol. Its IUPAC name is 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile
PubChem CID134253972
Molecular FormulaC20H29NS
Molecular Weight315.53 g/mol
Exact Mass315.20
IUPAC Name6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile
SMILESCC1(C#N)CCCCC(C)(SCc2ccccc2)CCCC1
InChIInChI=1S/C20H29NS/c1-19(17-21)12-6-8-14-20(2,15-9-7-13-19)22-16-18-10-4-3-5-11-18/h3-5,10-11H,6-9,12-16H2,1-2H3
InChIKeyAIHJZUZRPGLJHW-UHFFFAOYSA-N
XLogP6.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile?
The IUPAC name of 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile (CID 134253972) is 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile?
The canonical SMILES for 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile is CC1(C#N)CCCCC(C)(SCc2ccccc2)CCCC1.
What is the InChIKey of 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile?
The InChIKey is AIHJZUZRPGLJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS/c1-19(17-21)12-6-8-14-20(2,15-9-7-13-19)22-16-18-10-4-3-5-11-18/h3-5,10-11H,6-9,12-16H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile?
6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile has a molecular weight of 315.53 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1,6-dimethylcyclodecane-1-carbonitrile is sourced from PubChem (CID 134253972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).