3-(hydroxymethyl)thian-4-one

C6H10O2S — CID 11804905

IUPAC3-(hydroxymethyl)thian-4-one
SMILESO=C1CCSCC1CO
InChIInChI=1S/C6H10O2S/c7-3-5-4-9-2-1-6(5)8/h5,7H,1-4H2
InChIKeyWRXPYQSWHIXRHY-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.30
Rot. Bonds1

About 3-(hydroxymethyl)thian-4-one

3-(hydroxymethyl)thian-4-one (PubChem CID 11804905) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)thian-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)thian-4-one
PubChem CID11804905
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name3-(hydroxymethyl)thian-4-one
SMILESO=C1CCSCC1CO
InChIInChI=1S/C6H10O2S/c7-3-5-4-9-2-1-6(5)8/h5,7H,1-4H2
InChIKeyWRXPYQSWHIXRHY-UHFFFAOYSA-N
XLogP0.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)thian-4-one?
The IUPAC name of 3-(hydroxymethyl)thian-4-one (CID 11804905) is 3-(hydroxymethyl)thian-4-one.
What is the SMILES notation for 3-(hydroxymethyl)thian-4-one?
The canonical SMILES for 3-(hydroxymethyl)thian-4-one is O=C1CCSCC1CO.
What is the InChIKey of 3-(hydroxymethyl)thian-4-one?
The InChIKey is WRXPYQSWHIXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c7-3-5-4-9-2-1-6(5)8/h5,7H,1-4H2.
What are the key properties of 3-(hydroxymethyl)thian-4-one?
3-(hydroxymethyl)thian-4-one has a molecular weight of 146.21 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)thian-4-one is sourced from PubChem (CID 11804905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).