2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile

C11H19NO2S2 — CID 55248111

IUPAC2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile
SMILESCS(=O)(=O)CCSC1CCCCCC1C#N
InChIInChI=1S/C11H19NO2S2/c1-16(13,14)8-7-15-11-6-4-2-3-5-10(11)9-12/h10-11H,2-8H2,1H3
InChIKeyFKTGNSGWMQLUSP-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.24
Rot. Bonds4

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

2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile (PubChem CID 55248111) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile
PubChem CID55248111
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Name2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile
SMILESCS(=O)(=O)CCSC1CCCCCC1C#N
InChIInChI=1S/C11H19NO2S2/c1-16(13,14)8-7-15-11-6-4-2-3-5-10(11)9-12/h10-11H,2-8H2,1H3
InChIKeyFKTGNSGWMQLUSP-UHFFFAOYSA-N
XLogP2.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile (CID 55248111) is 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile is CS(=O)(=O)CCSC1CCCCCC1C#N.
What is the InChIKey of 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile?
The InChIKey is FKTGNSGWMQLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c1-16(13,14)8-7-15-11-6-4-2-3-5-10(11)9-12/h10-11H,2-8H2,1H3.
What are the key properties of 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile?
2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile has a molecular weight of 261.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfanyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 55248111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).