3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile

C13H15ClN2S — CID 80724637

IUPAC3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)cc2Cl)CCCS1
InChIInChI=1S/C13H15ClN2S/c1-13(5-2-6-17-13)9-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyKCGVXZUGIJNQGX-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.91
Rot. Bonds3

About 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile

3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile (PubChem CID 80724637) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
PubChem CID80724637
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)cc2Cl)CCCS1
InChIInChI=1S/C13H15ClN2S/c1-13(5-2-6-17-13)9-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3
InChIKeyKCGVXZUGIJNQGX-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
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3-chloro-4-(3-cyanopropylamino)benzonitrile
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5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
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4-(2-aminopropylamino)-3-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile (CID 80724637) is 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)cc2Cl)CCCS1.
What is the InChIKey of 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
The InChIKey is KCGVXZUGIJNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-13(5-2-6-17-13)9-16-12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,9H2,1H3.
What are the key properties of 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile?
3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile has a molecular weight of 266.80 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 80724637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).