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

C10H13NO2S — CID 177242205

IUPAC3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
SMILESCC(=O)C(N)Cc1ccc(SO)cc1
InChIInChI=1S/C10H13NO2S/c1-7(12)10(11)6-8-2-4-9(14-13)5-3-8/h2-5,10,13H,6,11H2,1H3
InChIKeyVPMCDJZFUHZKCZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.71
Rot. Bonds4

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

3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one (PubChem CID 177242205) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
PubChem CID177242205
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
SMILESCC(=O)C(N)Cc1ccc(SO)cc1
InChIInChI=1S/C10H13NO2S/c1-7(12)10(11)6-8-2-4-9(14-13)5-3-8/h2-5,10,13H,6,11H2,1H3
InChIKeyVPMCDJZFUHZKCZ-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
CID 59654119
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
3-amino-4-(4-methylbenzene-5-id-1-yl)butan-2-one;yttrium
CID 59260961
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one?
The IUPAC name of 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one (CID 177242205) is 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one.
What is the SMILES notation for 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one?
The canonical SMILES for 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one is CC(=O)C(N)Cc1ccc(SO)cc1.
What is the InChIKey of 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one?
The InChIKey is VPMCDJZFUHZKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(12)10(11)6-8-2-4-9(14-13)5-3-8/h2-5,10,13H,6,11H2,1H3.
What are the key properties of 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one?
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one has a molecular weight of 211.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one is sourced from PubChem (CID 177242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).