2-butylsulfonylcycloheptane-1-carbonitrile

C12H21NO2S — CID 64690809

IUPAC2-butylsulfonylcycloheptane-1-carbonitrile
SMILESCCCCS(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NO2S/c1-2-3-9-16(14,15)12-8-6-4-5-7-11(12)10-13/h11-12H,2-9H2,1H3
InChIKeyKJLCHZCDDWWXSF-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.67
Rot. Bonds4

About 2-butylsulfonylcycloheptane-1-carbonitrile

2-butylsulfonylcycloheptane-1-carbonitrile (PubChem CID 64690809) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-butylsulfonylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-butylsulfonylcycloheptane-1-carbonitrile
PubChem CID64690809
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-butylsulfonylcycloheptane-1-carbonitrile
SMILESCCCCS(=O)(=O)C1CCCCCC1C#N
InChIInChI=1S/C12H21NO2S/c1-2-3-9-16(14,15)12-8-6-4-5-7-11(12)10-13/h11-12H,2-9H2,1H3
InChIKeyKJLCHZCDDWWXSF-UHFFFAOYSA-N
XLogP2.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonylcycloheptane-1-carbonitrile?
The IUPAC name of 2-butylsulfonylcycloheptane-1-carbonitrile (CID 64690809) is 2-butylsulfonylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-butylsulfonylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-butylsulfonylcycloheptane-1-carbonitrile is CCCCS(=O)(=O)C1CCCCCC1C#N.
What is the InChIKey of 2-butylsulfonylcycloheptane-1-carbonitrile?
The InChIKey is KJLCHZCDDWWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-3-9-16(14,15)12-8-6-4-5-7-11(12)10-13/h11-12H,2-9H2,1H3.
What are the key properties of 2-butylsulfonylcycloheptane-1-carbonitrile?
2-butylsulfonylcycloheptane-1-carbonitrile has a molecular weight of 243.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylcycloheptane-1-carbonitrile is sourced from PubChem (CID 64690809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).