3-methyl-1,4-oxathiane-2,5-dione

C5H6O3S — CID 171383827

IUPAC3-methyl-1,4-oxathiane-2,5-dione
SMILESCC1SC(=O)COC1=O
InChIInChI=1S/C5H6O3S/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKeyYXDMDWAQWVKYKK-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.19
Rot. Bonds

About 3-methyl-1,4-oxathiane-2,5-dione

3-methyl-1,4-oxathiane-2,5-dione (PubChem CID 171383827) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 3-methyl-1,4-oxathiane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1,4-oxathiane-2,5-dione
PubChem CID171383827
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name3-methyl-1,4-oxathiane-2,5-dione
SMILESCC1SC(=O)COC1=O
InChIInChI=1S/C5H6O3S/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKeyYXDMDWAQWVKYKK-UHFFFAOYSA-N
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dimethyl-1,4-oxathiane-2,5-dione
CID 171383555
6-Methyl-1,4-oxathiane-2,5-dione
CID 171383826
1,4-Oxathian-2-one, 3-methyl-
CID 560339
(5R)-5-methyl-1,4-oxathian-2-one
CID 642749
(3R)-3-methyl-1,4-oxathian-2-one
CID 642751
3,3-Dimethyl-1,4-oxathian-2-one
CID 642768
5-Methyl-1,4-oxathian-2-one
CID 12391257
3-Methyl-1,4-oxathiane-2,6-dione
CID 3474022
2-Ethylsulfanylethyl 2-oxopropanoate
CID 20705846
Ethyl 1,3-oxathiane-2-carboxylate
CID 70084207
1,4-Dithian-2-yl 2-oxopropanoate
CID 71233098
1,4-Oxathian-3-yl 2-oxopropanoate
CID 89393964

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-oxathiane-2,5-dione?
The IUPAC name of 3-methyl-1,4-oxathiane-2,5-dione (CID 171383827) is 3-methyl-1,4-oxathiane-2,5-dione.
What is the SMILES notation for 3-methyl-1,4-oxathiane-2,5-dione?
The canonical SMILES for 3-methyl-1,4-oxathiane-2,5-dione is CC1SC(=O)COC1=O.
What is the InChIKey of 3-methyl-1,4-oxathiane-2,5-dione?
The InChIKey is YXDMDWAQWVKYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3.
What are the key properties of 3-methyl-1,4-oxathiane-2,5-dione?
3-methyl-1,4-oxathiane-2,5-dione has a molecular weight of 146.17 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-oxathiane-2,5-dione is sourced from PubChem (CID 171383827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).