3-chloro-4-(4-methylpentylsulfinyl)aniline

C12H18ClNOS — CID 83162926

IUPAC3-chloro-4-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9(2)4-3-7-16(15)12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyLWUFZVAGULIMFR-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.47
Rot. Bonds5

About 3-chloro-4-(4-methylpentylsulfinyl)aniline

3-chloro-4-(4-methylpentylsulfinyl)aniline (PubChem CID 83162926) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpentylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-methylpentylsulfinyl)aniline
PubChem CID83162926
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name3-chloro-4-(4-methylpentylsulfinyl)aniline
SMILESCC(C)CCCS(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClNOS/c1-9(2)4-3-7-16(15)12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3
InChIKeyLWUFZVAGULIMFR-UHFFFAOYSA-N
XLogP3.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.47
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-methyl-4-(4-methylpentylsulfinyl)aniline
CID 83162539
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526901
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
3-chloro-4-(3-phenoxypropylsulfinyl)aniline
CID 81182036
2-(4-methylpentylsulfinyl)aniline
CID 83161086
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
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 3-chloro-4-(4-methylpentylsulfinyl)aniline?
The IUPAC name of 3-chloro-4-(4-methylpentylsulfinyl)aniline (CID 83162926) is 3-chloro-4-(4-methylpentylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-4-(4-methylpentylsulfinyl)aniline?
The canonical SMILES for 3-chloro-4-(4-methylpentylsulfinyl)aniline is CC(C)CCCS(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(4-methylpentylsulfinyl)aniline?
The InChIKey is LWUFZVAGULIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-9(2)4-3-7-16(15)12-6-5-10(14)8-11(12)13/h5-6,8-9H,3-4,7,14H2,1-2H3.
What are the key properties of 3-chloro-4-(4-methylpentylsulfinyl)aniline?
3-chloro-4-(4-methylpentylsulfinyl)aniline has a molecular weight of 259.80 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpentylsulfinyl)aniline is sourced from PubChem (CID 83162926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).