3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione

C10H14O5S — CID 20746803

IUPAC3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
SMILESCC1CS(=O)(=O)CC1C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H14O5S/c1-5-3-16(13,14)4-7(5)8-6(2)9(11)15-10(8)12/h5-8H,3-4H2,1-2H3
InChIKeyCTZFQEJWOFWSSI-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.00
Rot. Bonds1

About 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione

3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione (PubChem CID 20746803) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
PubChem CID20746803
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
SMILESCC1CS(=O)(=O)CC1C1C(=O)OC(=O)C1C
InChIInChI=1S/C10H14O5S/c1-5-3-16(13,14)4-7(5)8-6(2)9(11)15-10(8)12/h5-8H,3-4H2,1-2H3
InChIKeyCTZFQEJWOFWSSI-UHFFFAOYSA-N
XLogP0.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Hexahydrothieno[3',4':3,4]cyclobuta[1,2-c]furan-1,3-dione 5,5-dioxide
CID 4155744
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
2-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10751920
1-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10847037
3-(2,5-Dioxooxolan-3-yl)-2-methylpropane-1-sulfonyl chloride
CID 132258817
S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate
CID 145424092
(4S)-3-methylsulfonyl-4-propyloxolan-2-one
CID 146281489
3-(2,5-Dioxooxolan-3-yl)-2-methylpropane-1-sulfinate
CID 155142403
3-(2-Methyl-3-methylsulfonylpropyl)oxolane-2,5-dione
CID 157944247
Methane;3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
CID 160236194
Methane;3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione
CID 160270385
3-(2,5-dioxooxolan-3-yl)-2-methylpropane-1-sulfonyl chloride;S-[3-(2,5-dioxooxolan-3-yl)-2-methylpropyl] ethanethioate
CID 161696419

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The IUPAC name of 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione (CID 20746803) is 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The canonical SMILES for 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione is CC1CS(=O)(=O)CC1C1C(=O)OC(=O)C1C.
What is the InChIKey of 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
The InChIKey is CTZFQEJWOFWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-5-3-16(13,14)4-7(5)8-6(2)9(11)15-10(8)12/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione?
3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione has a molecular weight of 246.28 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-1,1-dioxothiolan-3-yl)oxolane-2,5-dione is sourced from PubChem (CID 20746803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).