2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline

C15H16ClNOS — CID 114790905

IUPAC2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
SMILESNc1ccccc1CCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNOS/c16-14-7-5-12(6-8-14)11-19(18)10-9-13-3-1-2-4-15(13)17/h1-8H,9-11,17H2
InChIKeyHBOQEXXCJXSSOB-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.41
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline

2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline (PubChem CID 114790905) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
PubChem CID114790905
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
SMILESNc1ccccc1CCS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNOS/c16-14-7-5-12(6-8-14)11-19(18)10-9-13-3-1-2-4-15(13)17/h1-8H,9-11,17H2
InChIKeyHBOQEXXCJXSSOB-UHFFFAOYSA-N
XLogP3.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.41
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

1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
CID 63659056
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
2-[(4-chlorophenyl)methylsulfanylmethyl]aniline
CID 115597560
1-chloro-4-(decylsulfinylmethyl)benzene
CID 57212623
5-[(4-chlorophenyl)methylsulfinyl]pentan-2-amine
CID 114792170
2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
3-(2-aminophenyl)-N-(4-chlorophenyl)propanamide
CID 28713936
2-[2-(2-bromophenyl)sulfinylethyl]aniline
CID 55079394
2-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 55079347
1-(2-benzylsulfinylethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111762563

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline (CID 114790905) is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline is Nc1ccccc1CCS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline?
The InChIKey is HBOQEXXCJXSSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c16-14-7-5-12(6-8-14)11-19(18)10-9-13-3-1-2-4-15(13)17/h1-8H,9-11,17H2.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline?
2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline is sourced from PubChem (CID 114790905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).