2-methylsulfanylcycloheptane-1-carbonitrile

C9H15NS — CID 61024791

IUPAC2-methylsulfanylcycloheptane-1-carbonitrile
SMILESCSC1CCCCCC1C#N
InChIInChI=1S/C9H15NS/c1-11-9-6-4-2-3-5-8(9)7-10/h8-9H,2-6H2,1H3
InChIKeyZQRFXDFNSATYRN-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.82
Rot. Bonds1

About 2-methylsulfanylcycloheptane-1-carbonitrile

2-methylsulfanylcycloheptane-1-carbonitrile (PubChem CID 61024791) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-methylsulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanylcycloheptane-1-carbonitrile
PubChem CID61024791
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-methylsulfanylcycloheptane-1-carbonitrile
SMILESCSC1CCCCCC1C#N
InChIInChI=1S/C9H15NS/c1-11-9-6-4-2-3-5-8(9)7-10/h8-9H,2-6H2,1H3
InChIKeyZQRFXDFNSATYRN-UHFFFAOYSA-N
XLogP2.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-methylsulfanylcycloheptane-1-carbonitrile (CID 61024791) is 2-methylsulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-methylsulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-methylsulfanylcycloheptane-1-carbonitrile is CSC1CCCCCC1C#N.
What is the InChIKey of 2-methylsulfanylcycloheptane-1-carbonitrile?
The InChIKey is ZQRFXDFNSATYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-11-9-6-4-2-3-5-8(9)7-10/h8-9H,2-6H2,1H3.
What are the key properties of 2-methylsulfanylcycloheptane-1-carbonitrile?
2-methylsulfanylcycloheptane-1-carbonitrile has a molecular weight of 169.29 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 61024791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).