3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one

C6H10O5S — CID 74829137

IUPAC3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
SMILESO=C1SC(CO)C(O)C(O)C1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2
InChIKeyOMDZPENXRBTEIC-UHFFFAOYSA-N
MW194.21 g/mol
LogP-2.30
Rot. Bonds1

About 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one

3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one (PubChem CID 74829137) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
PubChem CID74829137
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
SMILESO=C1SC(CO)C(O)C(O)C1O
InChIInChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2
InChIKeyOMDZPENXRBTEIC-UHFFFAOYSA-N
XLogP-2.30
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 141188751
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CID 150398728
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CID 44515515
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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The IUPAC name of 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one (CID 74829137) is 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The canonical SMILES for 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one is O=C1SC(CO)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
The InChIKey is OMDZPENXRBTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2.
What are the key properties of 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one?
3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one has a molecular weight of 194.21 g/mol, XLogP of -2.30, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one is sourced from PubChem (CID 74829137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).