4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile

C10H11ClN2OS — CID 81182706

IUPAC4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H11ClN2OS/c11-9-7-8(13)3-4-10(9)15(14)6-2-1-5-12/h3-4,7H,1-2,6,13H2
InChIKeyNQCNTHSSCHHCAA-UHFFFAOYSA-N
MW242.73 g/mol
LogP2.33
Rot. Bonds4

About 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile

4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile (PubChem CID 81182706) has the molecular formula C10H11ClN2OS and a molecular weight of 242.73 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
PubChem CID81182706
Molecular FormulaC10H11ClN2OS
Molecular Weight242.73 g/mol
Exact Mass242.03
IUPAC Name4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
SMILESN#CCCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H11ClN2OS/c11-9-7-8(13)3-4-10(9)15(14)6-2-1-5-12/h3-4,7H,1-2,6,13H2
InChIKeyNQCNTHSSCHHCAA-UHFFFAOYSA-N
XLogP2.33
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-(3-imidazol-1-ylpropylsulfinyl)aniline
CID 81182458
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
2-(5-amino-2-chlorophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 81202421
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
3-(4-amino-2-chlorophenyl)sulfinyl-N,N-dimethylpropanamide
CID 81181799

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile?
The IUPAC name of 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile (CID 81182706) is 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile is N#CCCCS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile?
The InChIKey is NQCNTHSSCHHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2OS/c11-9-7-8(13)3-4-10(9)15(14)6-2-1-5-12/h3-4,7H,1-2,6,13H2.
What are the key properties of 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile?
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile has a molecular weight of 242.73 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile is sourced from PubChem (CID 81182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).