1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone

C11H15NOS — CID 104529443

IUPAC1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)cc1N
InChIInChI=1S/C11H15NOS/c1-7(2)14-9-4-5-10(8(3)13)11(12)6-9/h4-7H,12H2,1-3H3
InChIKeyBGMVPMIWRJOJBP-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.97
Rot. Bonds3

About 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone

1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 104529443) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID104529443
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(SC(C)C)cc1N
InChIInChI=1S/C11H15NOS/c1-7(2)14-9-4-5-10(8(3)13)11(12)6-9/h4-7H,12H2,1-3H3
InChIKeyBGMVPMIWRJOJBP-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.97
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-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
CID 104529403
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
2-methyl-4-propan-2-ylsulfanylbenzoic acid
CID 81293778
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339
1-(2-amino-4-thiophen-2-ylsulfanylphenyl)ethanone
CID 104529425
4-acetyl-3-aminobenzamide
CID 171538072
1-[2-amino-4-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 104529457
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone (CID 104529443) is 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone is CC(=O)c1ccc(SC(C)C)cc1N.
What is the InChIKey of 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is BGMVPMIWRJOJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-7(2)14-9-4-5-10(8(3)13)11(12)6-9/h4-7H,12H2,1-3H3.
What are the key properties of 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone?
1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 209.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 104529443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).