2-(2-methylsulfonylethyl)thiolane-2-carbonitrile

C8H13NO2S2 — CID 83173275

IUPAC2-(2-methylsulfonylethyl)thiolane-2-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCCS1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)6-4-8(7-9)3-2-5-12-8/h2-6H2,1H3
InChIKeyIGCGSWKDTFMRHF-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.21
Rot. Bonds3

About 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile

2-(2-methylsulfonylethyl)thiolane-2-carbonitrile (PubChem CID 83173275) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)thiolane-2-carbonitrile
PubChem CID83173275
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name2-(2-methylsulfonylethyl)thiolane-2-carbonitrile
SMILESCS(=O)(=O)CCC1(C#N)CCCS1
InChIInChI=1S/C8H13NO2S2/c1-13(10,11)6-4-8(7-9)3-2-5-12-8/h2-6H2,1H3
InChIKeyIGCGSWKDTFMRHF-UHFFFAOYSA-N
XLogP1.21
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylsulfonylethyl)thiolane-2-carbonitrile
CID 83174375
2-but-3-ynylthiolane-2-carbonitrile
CID 130514411
2-(3-chloropropyl)thiolane-2-carbonitrile
CID 83261504
2-(2-methylprop-2-enyl)thiolane-2-carbonitrile
CID 130514399
2-[2-(4-nitrophenyl)ethyl]thiolane-2-carbonitrile
CID 83174283
1-(3-methylsulfonylpropyl)cyclohexane-1-carbonitrile
CID 65378042
1-(3-methylsulfonylpropyl)cycloheptane-1-carbonitrile
CID 65391693
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carbonitrile
CID 83173743
(2R)-2-methylthiolane-2-carbonitrile
CID 97036581
2-methylthiolane-2-carbonitrile
CID 58894061
1-(chloromethyl)-1-(2-methylsulfonylethyl)cyclopentane
CID 66036028
2-[(4-fluorophenyl)methyl]thiolane-2-carbonitrile
CID 83174463

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile?
The IUPAC name of 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile (CID 83173275) is 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile.
What is the SMILES notation for 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile?
The canonical SMILES for 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile is CS(=O)(=O)CCC1(C#N)CCCS1.
What is the InChIKey of 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile?
The InChIKey is IGCGSWKDTFMRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-13(10,11)6-4-8(7-9)3-2-5-12-8/h2-6H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile?
2-(2-methylsulfonylethyl)thiolane-2-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)thiolane-2-carbonitrile is sourced from PubChem (CID 83173275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).