3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile

C12H13ClN2O2S2 — CID 103989359

IUPAC3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CCS1
InChIInChI=1S/C12H13ClN2O2S2/c1-9-8-15(4-5-18-9)19(16,17)12-3-2-10(7-14)6-11(12)13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyJTIZBYDNUBFDJM-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.34
Rot. Bonds2

About 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile

3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 103989359) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
PubChem CID103989359
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CCS1
InChIInChI=1S/C12H13ClN2O2S2/c1-9-8-15(4-5-18-9)19(16,17)12-3-2-10(7-14)6-11(12)13/h2-3,6,9H,4-5,8H2,1H3
InChIKeyJTIZBYDNUBFDJM-UHFFFAOYSA-N
XLogP2.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile (CID 103989359) is 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CCS1.
What is the InChIKey of 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is JTIZBYDNUBFDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-9-8-15(4-5-18-9)19(16,17)12-3-2-10(7-14)6-11(12)13/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 316.84 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 103989359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).