2-butan-2-ylsulfinylcycloheptane-1-carbonitrile

C12H21NOS — CID 64689640

IUPAC2-butan-2-ylsulfinylcycloheptane-1-carbonitrile
SMILESCCC(C)S(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NOS/c1-3-10(2)15(14)12-8-6-4-5-7-11(12)9-13/h10-12H,3-8H2,1-2H3
InChIKeyKKKYOQWQKNZLPV-UHFFFAOYSA-N
MW227.37 g/mol
LogP3.01
Rot. Bonds3

About 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile

2-butan-2-ylsulfinylcycloheptane-1-carbonitrile (PubChem CID 64689640) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-butan-2-ylsulfinylcycloheptane-1-carbonitrile
PubChem CID64689640
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-butan-2-ylsulfinylcycloheptane-1-carbonitrile
SMILESCCC(C)S(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NOS/c1-3-10(2)15(14)12-8-6-4-5-7-11(12)9-13/h10-12H,3-8H2,1-2H3
InChIKeyKKKYOQWQKNZLPV-UHFFFAOYSA-N
XLogP3.01
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile?
The IUPAC name of 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile (CID 64689640) is 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile is CCC(C)S(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile?
The InChIKey is KKKYOQWQKNZLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-10(2)15(14)12-8-6-4-5-7-11(12)9-13/h10-12H,3-8H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile?
2-butan-2-ylsulfinylcycloheptane-1-carbonitrile has a molecular weight of 227.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfinylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64689640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).