1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone

C11H15NO2S — CID 104529484

IUPAC1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCCCO)cc1N
InChIInChI=1S/C11H15NO2S/c1-8(14)10-4-3-9(7-11(10)12)15-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyMVULQSKYZJNWBC-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone

1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone (PubChem CID 104529484) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
PubChem CID104529484
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SCCCO)cc1N
InChIInChI=1S/C11H15NO2S/c1-8(14)10-4-3-9(7-11(10)12)15-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyMVULQSKYZJNWBC-UHFFFAOYSA-N
XLogP1.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
CID 66128946
1-(2-amino-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529443
1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
CID 104529403
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
1-[2-amino-4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 113423330
3-(4-amino-3-ethoxyphenyl)sulfanylpropan-1-ol
CID 66114932
4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
1-(2-amino-4-thiophen-2-ylsulfanylphenyl)ethanone
CID 104529425
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
1-[2-amino-4-(3-chlorophenyl)sulfanylphenyl]ethanone
CID 113423339
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone (CID 104529484) is 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SCCCO)cc1N.
What is the InChIKey of 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone?
The InChIKey is MVULQSKYZJNWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8(14)10-4-3-9(7-11(10)12)15-6-2-5-13/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone?
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone has a molecular weight of 225.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 104529484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).