(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one

C4H9NO2S — CID 174592431

IUPAC(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one
SMILESN[C@H](CO)C(=O)CS
InChIInChI=1S/C4H9NO2S/c5-3(1-6)4(7)2-8/h3,6,8H,1-2,5H2/t3-/m1/s1
InChIKeySQPQMABRRNVTEF-GSVOUGTGSA-N
MW135.19 g/mol
LogP-1.20
Rot. Bonds3

About (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one

(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one (PubChem CID 174592431) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one
PubChem CID174592431
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one
SMILESN[C@H](CO)C(=O)CS
InChIInChI=1S/C4H9NO2S/c5-3(1-6)4(7)2-8/h3,6,8H,1-2,5H2/t3-/m1/s1
InChIKeySQPQMABRRNVTEF-GSVOUGTGSA-N
XLogP-1.20
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one?
The IUPAC name of (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one (CID 174592431) is (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one.
What is the SMILES notation for (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one?
The canonical SMILES for (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one is N[C@H](CO)C(=O)CS.
What is the InChIKey of (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one?
The InChIKey is SQPQMABRRNVTEF-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3(1-6)4(7)2-8/h3,6,8H,1-2,5H2/t3-/m1/s1.
What are the key properties of (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one?
(3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one has a molecular weight of 135.19 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-hydroxy-1-sulfanylbutan-2-one is sourced from PubChem (CID 174592431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).