6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione

C7H8O3S — CID 85381441

IUPAC6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione
SMILESCC1OC(=O)C2C(=O)CSC12
InChIInChI=1S/C7H8O3S/c1-3-6-5(7(9)10-3)4(8)2-11-6/h3,5-6H,2H2,1H3
InChIKeyDMTPMEOCBRDBMX-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.23
Rot. Bonds

About 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione

6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione (PubChem CID 85381441) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione.

Molecular Properties

Compound Name6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione
PubChem CID85381441
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione
SMILESCC1OC(=O)C2C(=O)CSC12
InChIInChI=1S/C7H8O3S/c1-3-6-5(7(9)10-3)4(8)2-11-6/h3,5-6H,2H2,1H3
InChIKeyDMTPMEOCBRDBMX-UHFFFAOYSA-N
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione?
The IUPAC name of 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione (CID 85381441) is 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione.
What is the SMILES notation for 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione?
The canonical SMILES for 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione is CC1OC(=O)C2C(=O)CSC12.
What is the InChIKey of 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione?
The InChIKey is DMTPMEOCBRDBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-3-6-5(7(9)10-3)4(8)2-11-6/h3,5-6H,2H2,1H3.
What are the key properties of 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione?
6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione has a molecular weight of 172.20 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6,6a-dihydro-3aH-thieno[2,3-c]furan-3,4-dione is sourced from PubChem (CID 85381441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).