3,4-dihydroxy-6-methylthian-2-one

C6H10O3S — CID 130305836

IUPAC3,4-dihydroxy-6-methylthian-2-one
SMILESCC1CC(O)C(O)C(=O)S1
InChIInChI=1S/C6H10O3S/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3
InChIKeyXLCGVCILJYHOGF-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.24
Rot. Bonds

About 3,4-dihydroxy-6-methylthian-2-one

3,4-dihydroxy-6-methylthian-2-one (PubChem CID 130305836) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3,4-dihydroxy-6-methylthian-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-6-methylthian-2-one
PubChem CID130305836
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3,4-dihydroxy-6-methylthian-2-one
SMILESCC1CC(O)C(O)C(=O)S1
InChIInChI=1S/C6H10O3S/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3
InChIKeyXLCGVCILJYHOGF-UHFFFAOYSA-N
XLogP-0.24
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 ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-methylthian-2-one?
The IUPAC name of 3,4-dihydroxy-6-methylthian-2-one (CID 130305836) is 3,4-dihydroxy-6-methylthian-2-one.
What is the SMILES notation for 3,4-dihydroxy-6-methylthian-2-one?
The canonical SMILES for 3,4-dihydroxy-6-methylthian-2-one is CC1CC(O)C(O)C(=O)S1.
What is the InChIKey of 3,4-dihydroxy-6-methylthian-2-one?
The InChIKey is XLCGVCILJYHOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3.
What are the key properties of 3,4-dihydroxy-6-methylthian-2-one?
3,4-dihydroxy-6-methylthian-2-one has a molecular weight of 162.21 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-methylthian-2-one is sourced from PubChem (CID 130305836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).