3-chloro-2-(cyclopropylmethylsulfinyl)aniline

C10H12ClNOS — CID 81184967

IUPAC3-chloro-2-(cyclopropylmethylsulfinyl)aniline
SMILESNc1cccc(Cl)c1S(=O)CC1CC1
InChIInChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14(13)6-7-4-5-7/h1-3,7H,4-6,12H2
InChIKeyYXYOPONKJCFYDU-UHFFFAOYSA-N
MW229.73 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-2-(cyclopropylmethylsulfinyl)aniline

3-chloro-2-(cyclopropylmethylsulfinyl)aniline (PubChem CID 81184967) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-2-(cyclopropylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(cyclopropylmethylsulfinyl)aniline
PubChem CID81184967
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name3-chloro-2-(cyclopropylmethylsulfinyl)aniline
SMILESNc1cccc(Cl)c1S(=O)CC1CC1
InChIInChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14(13)6-7-4-5-7/h1-3,7H,4-6,12H2
InChIKeyYXYOPONKJCFYDU-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-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81184112
3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
CID 116790938
2-(2-amino-6-chlorophenyl)sulfinyl-N,N-dimethylacetamide
CID 81185117
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
2-(cyclobutylmethylsulfinyl)aniline
CID 65460222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(cyclopropylmethylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(cyclopropylmethylsulfinyl)aniline (CID 81184967) is 3-chloro-2-(cyclopropylmethylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(cyclopropylmethylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(cyclopropylmethylsulfinyl)aniline is Nc1cccc(Cl)c1S(=O)CC1CC1.
What is the InChIKey of 3-chloro-2-(cyclopropylmethylsulfinyl)aniline?
The InChIKey is YXYOPONKJCFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c11-8-2-1-3-9(12)10(8)14(13)6-7-4-5-7/h1-3,7H,4-6,12H2.
What are the key properties of 3-chloro-2-(cyclopropylmethylsulfinyl)aniline?
3-chloro-2-(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-2-(cyclopropylmethylsulfinyl)aniline is sourced from PubChem (CID 81184967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).