4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline

C15H16ClNOS — CID 55113075

IUPAC4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline
SMILESCc1cccc(CS(=O)Cc2cc(N)ccc2Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-11-3-2-4-12(7-11)9-19(18)10-13-8-14(17)5-6-15(13)16/h2-8H,9-10,17H2,1H3
InChIKeyCMIMJGIQMHLXBT-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.68
Rot. Bonds4

About 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline

4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline (PubChem CID 55113075) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline
PubChem CID55113075
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline
SMILESCc1cccc(CS(=O)Cc2cc(N)ccc2Cl)c1
InChIInChI=1S/C15H16ClNOS/c1-11-3-2-4-12(7-11)9-19(18)10-13-8-14(17)5-6-15(13)16/h2-8H,9-10,17H2,1H3
InChIKeyCMIMJGIQMHLXBT-UHFFFAOYSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline?
The IUPAC name of 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline (CID 55113075) is 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline.
What is the SMILES notation for 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline?
The canonical SMILES for 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline is Cc1cccc(CS(=O)Cc2cc(N)ccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline?
The InChIKey is CMIMJGIQMHLXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-11-3-2-4-12(7-11)9-19(18)10-13-8-14(17)5-6-15(13)16/h2-8H,9-10,17H2,1H3.
What are the key properties of 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline?
4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline is sourced from PubChem (CID 55113075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).