(5S)-3,4-dihydroxy-5-methylthian-2-one

C6H10O3S — CID 134854672

IUPAC(5S)-3,4-dihydroxy-5-methylthian-2-one
SMILESC[C@@H]1CSC(=O)C(O)C1O
InChIInChI=1S/C6H10O3S/c1-3-2-10-6(9)5(8)4(3)7/h3-5,7-8H,2H2,1H3/t3-,4?,5?/m1/s1
InChIKeyLQDAIGDSTRGYKL-JYMNUSQCSA-N
MW162.21 g/mol
LogP-0.38
Rot. Bonds

About (5S)-3,4-dihydroxy-5-methylthian-2-one

(5S)-3,4-dihydroxy-5-methylthian-2-one (PubChem CID 134854672) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (5S)-3,4-dihydroxy-5-methylthian-2-one.

Molecular Properties

Compound Name(5S)-3,4-dihydroxy-5-methylthian-2-one
PubChem CID134854672
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(5S)-3,4-dihydroxy-5-methylthian-2-one
SMILESC[C@@H]1CSC(=O)C(O)C1O
InChIInChI=1S/C6H10O3S/c1-3-2-10-6(9)5(8)4(3)7/h3-5,7-8H,2H2,1H3/t3-,4?,5?/m1/s1
InChIKeyLQDAIGDSTRGYKL-JYMNUSQCSA-N
XLogP-0.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-3,4-dihydroxy-5-methylthian-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-3,4-dihydroxy-5-methylthian-2-one?
The IUPAC name of (5S)-3,4-dihydroxy-5-methylthian-2-one (CID 134854672) is (5S)-3,4-dihydroxy-5-methylthian-2-one.
What is the SMILES notation for (5S)-3,4-dihydroxy-5-methylthian-2-one?
The canonical SMILES for (5S)-3,4-dihydroxy-5-methylthian-2-one is C[C@@H]1CSC(=O)C(O)C1O.
What is the InChIKey of (5S)-3,4-dihydroxy-5-methylthian-2-one?
The InChIKey is LQDAIGDSTRGYKL-JYMNUSQCSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-2-10-6(9)5(8)4(3)7/h3-5,7-8H,2H2,1H3/t3-,4?,5?/m1/s1.
What are the key properties of (5S)-3,4-dihydroxy-5-methylthian-2-one?
(5S)-3,4-dihydroxy-5-methylthian-2-one has a molecular weight of 162.21 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,4-dihydroxy-5-methylthian-2-one is sourced from PubChem (CID 134854672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).