1-(4-amino-3-methylsulfanylphenyl)ethanone

C9H11NOS — CID 116998547

IUPAC1-(4-amino-3-methylsulfanylphenyl)ethanone
SMILESCSc1cc(C(C)=O)ccc1N
InChIInChI=1S/C9H11NOS/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
InChIKeyAPDUSZABKIGTGV-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.19
Rot. Bonds2

About 1-(4-amino-3-methylsulfanylphenyl)ethanone

1-(4-amino-3-methylsulfanylphenyl)ethanone (PubChem CID 116998547) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-(4-amino-3-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-methylsulfanylphenyl)ethanone
PubChem CID116998547
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1-(4-amino-3-methylsulfanylphenyl)ethanone
SMILESCSc1cc(C(C)=O)ccc1N
InChIInChI=1S/C9H11NOS/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
InChIKeyAPDUSZABKIGTGV-UHFFFAOYSA-N
XLogP2.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.19
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

1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
1-[4-amino-3-(2-methoxyphenyl)sulfanylphenyl]ethanone
CID 10107352
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
2-(4-amino-3-methylsulfanylphenyl)butanoic acid
CID 116998585
1-(4-amino-3-ethenylphenyl)ethanone
CID 71501022
4-amino-3-tert-butylsulfanylbenzoic acid
CID 82796409
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
4-amino-3-tert-butylsulfanylbenzamide
CID 63356717
1-[3-amino-4-(propan-2-ylamino)phenyl]ethanone
CID 82468958
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-methylsulfanylphenyl)ethanone (CID 116998547) is 1-(4-amino-3-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-methylsulfanylphenyl)ethanone is CSc1cc(C(C)=O)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylsulfanylphenyl)ethanone?
The InChIKey is APDUSZABKIGTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3.
What are the key properties of 1-(4-amino-3-methylsulfanylphenyl)ethanone?
1-(4-amino-3-methylsulfanylphenyl)ethanone has a molecular weight of 181.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 116998547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).