4-(4-amino-3-sulfanylphenyl)butan-2-one

C10H13NOS — CID 116994252

IUPAC4-(4-amino-3-sulfanylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(N)c(S)c1
InChIInChI=1S/C10H13NOS/c1-7(12)2-3-8-4-5-9(11)10(13)6-8/h4-6,13H,2-3,11H2,1H3
InChIKeyHBXGGNWLHXFDBU-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.08
Rot. Bonds3

About 4-(4-amino-3-sulfanylphenyl)butan-2-one

4-(4-amino-3-sulfanylphenyl)butan-2-one (PubChem CID 116994252) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-(4-amino-3-sulfanylphenyl)butan-2-one.

Molecular Properties

Compound Name4-(4-amino-3-sulfanylphenyl)butan-2-one
PubChem CID116994252
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name4-(4-amino-3-sulfanylphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(N)c(S)c1
InChIInChI=1S/C10H13NOS/c1-7(12)2-3-8-4-5-9(11)10(13)6-8/h4-6,13H,2-3,11H2,1H3
InChIKeyHBXGGNWLHXFDBU-UHFFFAOYSA-N
XLogP2.08
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(4-aminophenyl)ethanethioic O-acid
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CID 10374643
4-Aminophenylacetone
CID 11788379
1-(4-Amino-3-sulfanylphenyl)ethanone
CID 70206690
5-Acetyl-2-aminophenyl thiocyanate
CID 70700814
4-(4-Aminophenyl)-4-fluorobutan-2-one
CID 83854026
1-(4-Amino-3-(trifluoromethylthio)phenyl)propan-2-one
CID 118826745
1-(4-Aminophenyl)propan-2-one;hydrochloride
CID 131853817
3-{4-Amino-3-[(trifluoromethyl)sulfanyl]phenyl}propanal
CID 165346535
1-(4-Amino-3-(trifluoromethylthio)phenyl)propan-1-one
CID 166641494
1-(4-Amino-3-(trifluoromethylthio)phenyl)-3-bromopropan-2-one
CID 166641528

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-sulfanylphenyl)butan-2-one?
The IUPAC name of 4-(4-amino-3-sulfanylphenyl)butan-2-one (CID 116994252) is 4-(4-amino-3-sulfanylphenyl)butan-2-one.
What is the SMILES notation for 4-(4-amino-3-sulfanylphenyl)butan-2-one?
The canonical SMILES for 4-(4-amino-3-sulfanylphenyl)butan-2-one is CC(=O)CCc1ccc(N)c(S)c1.
What is the InChIKey of 4-(4-amino-3-sulfanylphenyl)butan-2-one?
The InChIKey is HBXGGNWLHXFDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(12)2-3-8-4-5-9(11)10(13)6-8/h4-6,13H,2-3,11H2,1H3.
What are the key properties of 4-(4-amino-3-sulfanylphenyl)butan-2-one?
4-(4-amino-3-sulfanylphenyl)butan-2-one has a molecular weight of 195.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-sulfanylphenyl)butan-2-one is sourced from PubChem (CID 116994252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).