(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone

C13H12ClNOS — CID 103406308

IUPAC(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)c2scc(C)c2Cl)ccc1N
InChIInChI=1S/C13H12ClNOS/c1-7-5-9(3-4-10(7)15)12(16)13-11(14)8(2)6-17-13/h3-6H,15H2,1-2H3
InChIKeyLPHPMCWKQAZREY-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.83
Rot. Bonds2

About (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone

(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone (PubChem CID 103406308) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone
PubChem CID103406308
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC Name(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)c2scc(C)c2Cl)ccc1N
InChIInChI=1S/C13H12ClNOS/c1-7-5-9(3-4-10(7)15)12(16)13-11(14)8(2)6-17-13/h3-6H,15H2,1-2H3
InChIKeyLPHPMCWKQAZREY-UHFFFAOYSA-N
XLogP3.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The IUPAC name of (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone (CID 103406308) is (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)c2scc(C)c2Cl)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone?
The InChIKey is LPHPMCWKQAZREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNOS/c1-7-5-9(3-4-10(7)15)12(16)13-11(14)8(2)6-17-13/h3-6H,15H2,1-2H3.
What are the key properties of (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone?
(4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone has a molecular weight of 265.77 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 103406308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).