2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile

C13H23NOS — CID 107767191

IUPAC2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile
SMILESCCC(C)CS(=O)C1CCCCCC1C#N
InChIInChI=1S/C13H23NOS/c1-3-11(2)10-16(15)13-8-6-4-5-7-12(13)9-14/h11-13H,3-8,10H2,1-2H3
InChIKeyDNRIMOQAIWGZPO-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.25
Rot. Bonds4

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

2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile (PubChem CID 107767191) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile
PubChem CID107767191
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile
SMILESCCC(C)CS(=O)C1CCCCCC1C#N
InChIInChI=1S/C13H23NOS/c1-3-11(2)10-16(15)13-8-6-4-5-7-12(13)9-14/h11-13H,3-8,10H2,1-2H3
InChIKeyDNRIMOQAIWGZPO-UHFFFAOYSA-N
XLogP3.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile (CID 107767191) is 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile is CCC(C)CS(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile?
The InChIKey is DNRIMOQAIWGZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-11(2)10-16(15)13-8-6-4-5-7-12(13)9-14/h11-13H,3-8,10H2,1-2H3.
What are the key properties of 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile?
2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile has a molecular weight of 241.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfinyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 107767191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).