3-chloro-2-(4-phenylbutylsulfinyl)aniline

C16H18ClNOS — CID 114335078

IUPAC3-chloro-2-(4-phenylbutylsulfinyl)aniline
SMILESNc1cccc(Cl)c1S(=O)CCCCc1ccccc1
InChIInChI=1S/C16H18ClNOS/c17-14-10-6-11-15(18)16(14)20(19)12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12,18H2
InChIKeyUEAIDPQQGGBLIT-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.05
Rot. Bonds6

About 3-chloro-2-(4-phenylbutylsulfinyl)aniline

3-chloro-2-(4-phenylbutylsulfinyl)aniline (PubChem CID 114335078) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-chloro-2-(4-phenylbutylsulfinyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(4-phenylbutylsulfinyl)aniline
PubChem CID114335078
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name3-chloro-2-(4-phenylbutylsulfinyl)aniline
SMILESNc1cccc(Cl)c1S(=O)CCCCc1ccccc1
InChIInChI=1S/C16H18ClNOS/c17-14-10-6-11-15(18)16(14)20(19)12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12,18H2
InChIKeyUEAIDPQQGGBLIT-UHFFFAOYSA-N
XLogP4.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
3-chloro-2-propylsulfinylaniline
CID 81185466
3-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81186140
4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
CID 115477583
3-chloro-2-(2,2-difluoro-2-phenylethyl)sulfinylaniline
CID 116790938
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089
5-(2,6-dichlorophenyl)sulfinylpentanoic acid
CID 115477563
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
3-chloro-2-(cyclopropylmethylsulfinyl)aniline
CID 81184967
4-(2,6-dichlorophenyl)sulfinylbutanoic acid
CID 115477555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-phenylbutylsulfinyl)aniline?
The IUPAC name of 3-chloro-2-(4-phenylbutylsulfinyl)aniline (CID 114335078) is 3-chloro-2-(4-phenylbutylsulfinyl)aniline.
What is the SMILES notation for 3-chloro-2-(4-phenylbutylsulfinyl)aniline?
The canonical SMILES for 3-chloro-2-(4-phenylbutylsulfinyl)aniline is Nc1cccc(Cl)c1S(=O)CCCCc1ccccc1.
What is the InChIKey of 3-chloro-2-(4-phenylbutylsulfinyl)aniline?
The InChIKey is UEAIDPQQGGBLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c17-14-10-6-11-15(18)16(14)20(19)12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12,18H2.
What are the key properties of 3-chloro-2-(4-phenylbutylsulfinyl)aniline?
3-chloro-2-(4-phenylbutylsulfinyl)aniline has a molecular weight of 307.85 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-phenylbutylsulfinyl)aniline is sourced from PubChem (CID 114335078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).