4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile

C12H13ClN2S — CID 107268962

IUPAC4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
SMILESCSC1(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C12H13ClN2S/c1-16-12(4-5-12)8-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,15H,4-5,8H2,1H3
InChIKeyYWDAIGXVTHXPDF-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile

4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile (PubChem CID 107268962) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
PubChem CID107268962
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
SMILESCSC1(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C12H13ClN2S/c1-16-12(4-5-12)8-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,15H,4-5,8H2,1H3
InChIKeyYWDAIGXVTHXPDF-UHFFFAOYSA-N
XLogP3.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile (CID 107268962) is 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile is CSC1(CNc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The InChIKey is YWDAIGXVTHXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-16-12(4-5-12)8-15-11-6-10(13)3-2-9(11)7-14/h2-3,6,15H,4-5,8H2,1H3.
What are the key properties of 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 107268962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).