4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile

C11H13ClN2S — CID 63054761

IUPAC4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCSc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-14-9(8-13)6-7-15-11-5-3-2-4-10(11)12/h2-5,9,14H,6-7H2,1H3
InChIKeyYEQUJAPFQMNJMJ-UHFFFAOYSA-N
MW240.76 g/mol
LogP2.93
Rot. Bonds5

About 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile

4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile (PubChem CID 63054761) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile
PubChem CID63054761
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCSc1ccccc1Cl
InChIInChI=1S/C11H13ClN2S/c1-14-9(8-13)6-7-15-11-5-3-2-4-10(11)12/h2-5,9,14H,6-7H2,1H3
InChIKeyYEQUJAPFQMNJMJ-UHFFFAOYSA-N
XLogP2.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64622059
5-(2-chlorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805150
N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
CID 62582624
N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
CID 63516114
1-(2-chlorophenyl)sulfanyl-5,5,5-trifluoro-N-methylpentan-2-amine
CID 66140167
4-(2-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035545
N-[2-(2-chlorophenyl)sulfanylethyl]butan-1-amine
CID 62583171
2-(2-chlorophenyl)sulfanyl-N-cyanoacetamide
CID 79194235
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320
1-[2-[(2-chlorophenyl)sulfanylmethyl]-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 66153716
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 55142966

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile (CID 63054761) is 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile is CNC(C#N)CCSc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile?
The InChIKey is YEQUJAPFQMNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-14-9(8-13)6-7-15-11-5-3-2-4-10(11)12/h2-5,9,14H,6-7H2,1H3.
What are the key properties of 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile?
4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile has a molecular weight of 240.76 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 63054761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).