3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile

C12H15ClN2OS — CID 102665099

IUPAC3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
SMILESCC(CNCc1ccc(C#N)cc1Cl)S(C)=O
InChIInChI=1S/C12H15ClN2OS/c1-9(17(2)16)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyXYODDXHYMYELTI-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.07
Rot. Bonds5

About 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile

3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile (PubChem CID 102665099) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
PubChem CID102665099
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
SMILESCC(CNCc1ccc(C#N)cc1Cl)S(C)=O
InChIInChI=1S/C12H15ClN2OS/c1-9(17(2)16)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9,15H,7-8H2,1-2H3
InChIKeyXYODDXHYMYELTI-UHFFFAOYSA-N
XLogP2.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
N-[(2,6-dichlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763904
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[[4-[(2-methylpropylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 106720186
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile (CID 102665099) is 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile is CC(CNCc1ccc(C#N)cc1Cl)S(C)=O.
What is the InChIKey of 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile?
The InChIKey is XYODDXHYMYELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-9(17(2)16)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile?
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile has a molecular weight of 270.79 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 102665099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).