2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile

C12H21NS — CID 43293261

IUPAC2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile
SMILESCC(C)CSC1CCCCCC1C#N
InChIInChI=1S/C12H21NS/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3
InChIKeyGEKDFAHOOBMXAD-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.85
Rot. Bonds3

About 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile

2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile (PubChem CID 43293261) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile
PubChem CID43293261
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile
SMILESCC(C)CSC1CCCCCC1C#N
InChIInChI=1S/C12H21NS/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3
InChIKeyGEKDFAHOOBMXAD-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile (CID 43293261) is 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile is CC(C)CSC1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile?
The InChIKey is GEKDFAHOOBMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h10-12H,3-7,9H2,1-2H3.
What are the key properties of 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile?
2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile has a molecular weight of 211.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 43293261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).