5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile

C12H13ClN2O2S2 — CID 66382873

IUPAC5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(13)6-9(11)7-14/h2-3,6,12H,4-5,8H2,1H3
InChIKeyNCTQNGQTVJBWNV-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.14
Rot. Bonds2

About 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile

5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile (PubChem CID 66382873) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
PubChem CID66382873
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(13)6-9(11)7-14/h2-3,6,12H,4-5,8H2,1H3
InChIKeyNCTQNGQTVJBWNV-UHFFFAOYSA-N
XLogP2.14
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382393
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66376592
2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
CID 107927610
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 114861896
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66383560
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352
1-[5-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 114852258
3-fluoro-N'-hydroxy-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 77135830
4-(2-chloro-4-pyridinyl)-3-methylsulfonylthiomorpholine
CID 102824290
2-(3-methylsulfonylthiomorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107544773
3-fluoro-4-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66384135

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile (CID 66382873) is 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile is CS(=O)(=O)C1CSCCN1c1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
The InChIKey is NCTQNGQTVJBWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-8-18-5-4-15(12)11-3-2-10(13)6-9(11)7-14/h2-3,6,12H,4-5,8H2,1H3.
What are the key properties of 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile?
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile has a molecular weight of 316.84 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 66382873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).