4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one

C4H4O4S — CID 134274216

IUPAC4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one
SMILESO=c1oc(S)c(CO)o1
InChIInChI=1S/C4H4O4S/c5-1-2-3(9)8-4(6)7-2/h5,9H,1H2
InChIKeyQLOVFHLCXYXKLP-UHFFFAOYSA-N
MW148.14 g/mol
LogP0.01
Rot. Bonds1

About 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one

4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one (PubChem CID 134274216) has the molecular formula C4H4O4S and a molecular weight of 148.14 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one
PubChem CID134274216
Molecular FormulaC4H4O4S
Molecular Weight148.14 g/mol
Exact Mass147.98
IUPAC Name4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one
SMILESO=c1oc(S)c(CO)o1
InChIInChI=1S/C4H4O4S/c5-1-2-3(9)8-4(6)7-2/h5,9H,1H2
InChIKeyQLOVFHLCXYXKLP-UHFFFAOYSA-N
XLogP0.01
TPSA63.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one?
The IUPAC name of 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one (CID 134274216) is 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one is O=c1oc(S)c(CO)o1.
What is the InChIKey of 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one?
The InChIKey is QLOVFHLCXYXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S/c5-1-2-3(9)8-4(6)7-2/h5,9H,1H2.
What are the key properties of 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one?
4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one has a molecular weight of 148.14 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-sulfanyl-1,3-dioxol-2-one is sourced from PubChem (CID 134274216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).