5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline

C14H14ClNO2S — CID 81176075

IUPAC5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccccc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H14ClNO2S/c1-18-13-5-3-2-4-10(13)9-19(17)14-7-6-11(15)8-12(14)16/h2-8H,9,16H2,1H3
InChIKeyASTVWNFHNYOVGK-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.24
Rot. Bonds4

About 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline

5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 81176075) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
PubChem CID81176075
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccccc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H14ClNO2S/c1-18-13-5-3-2-4-10(13)9-19(17)14-7-6-11(15)8-12(14)16/h2-8H,9,16H2,1H3
InChIKeyASTVWNFHNYOVGK-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyphenyl)methylsulfinyl]pyridin-3-amine
CID 62113991
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
4-chloro-2-[(2-methoxyphenyl)methyl]aniline
CID 68567469
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
5-chloro-2-propylsulfinylaniline
CID 81175936
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
2-[(2-amino-5-chlorophenyl)sulfinylmethyl]benzamide
CID 81180680
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline (CID 81176075) is 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline is COc1ccccc1CS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is ASTVWNFHNYOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-18-13-5-3-2-4-10(13)9-19(17)14-7-6-11(15)8-12(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline?
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 295.79 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81176075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).