2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride

C9H12ClNOS — CID 14587060

IUPAC2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride
SMILESCSc1ccc(C(=O)CN)cc1.Cl
InChIInChI=1S/C9H11NOS.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyGQAWBZWKQJKFMH-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.97
Rot. Bonds3

About 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride

2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride (PubChem CID 14587060) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride
PubChem CID14587060
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride
SMILESCSc1ccc(C(=O)CN)cc1.Cl
InChIInChI=1S/C9H11NOS.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H
InChIKeyGQAWBZWKQJKFMH-UHFFFAOYSA-N
XLogP1.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride (CID 14587060) is 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride is CSc1ccc(C(=O)CN)cc1.Cl.
What is the InChIKey of 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride?
The InChIKey is GQAWBZWKQJKFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6,10H2,1H3;1H.
What are the key properties of 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride?
2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride has a molecular weight of 217.72 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylsulfanylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 14587060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).