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

C14H13Cl2NO2S — CID 81185133

IUPAC3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(Cl)cc1CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-19-13-6-5-10(15)7-9(13)8-20(18)14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyXAHZLXUKDJUPEI-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.89
Rot. Bonds4

About 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline

3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 81185133) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
PubChem CID81185133
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(Cl)cc1CS(=O)c1c(N)cccc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-19-13-6-5-10(15)7-9(13)8-20(18)14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3
InChIKeyXAHZLXUKDJUPEI-UHFFFAOYSA-N
XLogP3.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.89
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

3-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 81184801
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-chloro-2-(methoxymethylsulfinyl)aniline
CID 81184118
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
CID 81176075
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]aniline
CID 43304660
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
3-chloro-2-[(3-chloro-4-pyridinyl)methylsulfinyl]aniline
CID 81184112
2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline (CID 81185133) is 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(Cl)cc1CS(=O)c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is XAHZLXUKDJUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-19-13-6-5-10(15)7-9(13)8-20(18)14-11(16)3-2-4-12(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline?
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 330.24 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81185133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).