4-methyl-5-sulfanyl-1,3-dioxol-2-one

C4H4O3S — CID 143629978

IUPAC4-methyl-5-sulfanyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1S
InChIInChI=1S/C4H4O3S/c1-2-3(8)7-4(5)6-2/h8H,1H3
InChIKeyWMQUPFMODMROMK-UHFFFAOYSA-N
MW132.14 g/mol
LogP0.83
Rot. Bonds

About 4-methyl-5-sulfanyl-1,3-dioxol-2-one

4-methyl-5-sulfanyl-1,3-dioxol-2-one (PubChem CID 143629978) has the molecular formula C4H4O3S and a molecular weight of 132.14 g/mol. Its IUPAC name is 4-methyl-5-sulfanyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-sulfanyl-1,3-dioxol-2-one
PubChem CID143629978
Molecular FormulaC4H4O3S
Molecular Weight132.14 g/mol
Exact Mass131.99
IUPAC Name4-methyl-5-sulfanyl-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1S
InChIInChI=1S/C4H4O3S/c1-2-3(8)7-4(5)6-2/h8H,1H3
InChIKeyWMQUPFMODMROMK-UHFFFAOYSA-N
XLogP0.83
TPSA43.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-sulfanyl-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-sulfanyl-1,3-dioxol-2-one (CID 143629978) is 4-methyl-5-sulfanyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-sulfanyl-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-sulfanyl-1,3-dioxol-2-one is Cc1oc(=O)oc1S.
What is the InChIKey of 4-methyl-5-sulfanyl-1,3-dioxol-2-one?
The InChIKey is WMQUPFMODMROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3S/c1-2-3(8)7-4(5)6-2/h8H,1H3.
What are the key properties of 4-methyl-5-sulfanyl-1,3-dioxol-2-one?
4-methyl-5-sulfanyl-1,3-dioxol-2-one has a molecular weight of 132.14 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-sulfanyl-1,3-dioxol-2-one is sourced from PubChem (CID 143629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).