3-chloro-4-(cyclopropylmethylsulfinyl)aniline

C10H12ClNOS — CID 81182295

IUPAC3-chloro-4-(cyclopropylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CC2)c(Cl)c1
InChIInChI=1S/C10H12ClNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyCBIACOFEXVXXML-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-4-(cyclopropylmethylsulfinyl)aniline

3-chloro-4-(cyclopropylmethylsulfinyl)aniline (PubChem CID 81182295) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-4-(cyclopropylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(cyclopropylmethylsulfinyl)aniline
PubChem CID81182295
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name3-chloro-4-(cyclopropylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CC2)c(Cl)c1
InChIInChI=1S/C10H12ClNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyCBIACOFEXVXXML-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-(4-methylpentylsulfinyl)aniline
CID 83162926
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
2-(cyclopropylmethylsulfinyl)-4-methylaniline
CID 81183554

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyclopropylmethylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(cyclopropylmethylsulfinyl)aniline (CID 81182295) is 3-chloro-4-(cyclopropylmethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(cyclopropylmethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(cyclopropylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(cyclopropylmethylsulfinyl)aniline?
The InChIKey is CBIACOFEXVXXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2.
What are the key properties of 3-chloro-4-(cyclopropylmethylsulfinyl)aniline?
3-chloro-4-(cyclopropylmethylsulfinyl)aniline has a molecular weight of 229.73 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyclopropylmethylsulfinyl)aniline is sourced from PubChem (CID 81182295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).