3-chloro-2-(2-methylpropylsulfinyl)aniline

C10H14ClNOS — CID 81184949

IUPAC3-chloro-2-(2-methylpropylsulfinyl)aniline
SMILESCC(C)CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNOS/c1-7(2)6-14(13)10-8(11)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyBTOXRXLLCHCXGZ-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.69
Rot. Bonds3

About 3-chloro-2-(2-methylpropylsulfinyl)aniline

3-chloro-2-(2-methylpropylsulfinyl)aniline (PubChem CID 81184949) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 3-chloro-2-(2-methylpropylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-methylpropylsulfinyl)aniline
PubChem CID81184949
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name3-chloro-2-(2-methylpropylsulfinyl)aniline
SMILESCC(C)CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNOS/c1-7(2)6-14(13)10-8(11)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3
InChIKeyBTOXRXLLCHCXGZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.69
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-ethylhexylsulfinyl)aniline
CID 81185827
1-(2,6-dichlorophenyl)sulfinyl-3-methylbutan-2-amine
CID 115477642
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
2-(2-amino-6-chlorophenyl)sulfinyl-N,N-dimethylacetamide
CID 81185117
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
2-(2-amino-6-chlorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 81184113
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
CID 116790938
3-chloro-2-(4-phenylbutylsulfinyl)aniline
CID 114335078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylpropylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(2-methylpropylsulfinyl)aniline (CID 81184949) is 3-chloro-2-(2-methylpropylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-methylpropylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(2-methylpropylsulfinyl)aniline is CC(C)CS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(2-methylpropylsulfinyl)aniline?
The InChIKey is BTOXRXLLCHCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-7(2)6-14(13)10-8(11)4-3-5-9(10)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 3-chloro-2-(2-methylpropylsulfinyl)aniline?
3-chloro-2-(2-methylpropylsulfinyl)aniline has a molecular weight of 231.75 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylpropylsulfinyl)aniline is sourced from PubChem (CID 81184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).