4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile

C13H15ClN2S — CID 115682921

IUPAC4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
SMILESCC1(C)CN(c2cc(Cl)ccc2C#N)CCS1
InChIInChI=1S/C13H15ClN2S/c1-13(2)9-16(5-6-17-13)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3
InChIKeyOOLJVAVIVDTMEE-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.54
Rot. Bonds1

About 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile

4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile (PubChem CID 115682921) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
PubChem CID115682921
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
SMILESCC1(C)CN(c2cc(Cl)ccc2C#N)CCS1
InChIInChI=1S/C13H15ClN2S/c1-13(2)9-16(5-6-17-13)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3
InChIKeyOOLJVAVIVDTMEE-UHFFFAOYSA-N
XLogP3.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 114853783
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858719
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
2-(2,2-dimethylthiomorpholin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115682924
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
4-chloro-2-[2-methyl-2-(1-methylpyrazol-4-yl)morpholin-4-yl]benzonitrile
CID 133365018
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile (CID 115682921) is 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile is CC1(C)CN(c2cc(Cl)ccc2C#N)CCS1.
What is the InChIKey of 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile?
The InChIKey is OOLJVAVIVDTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-13(2)9-16(5-6-17-13)12-7-11(14)4-3-10(12)8-15/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile?
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile has a molecular weight of 266.80 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 115682921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).