3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one

C9H12O2S — CID 142269372

IUPAC3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one
SMILESCC1=COC(=O)C2C(C)SCC12
InChIInChI=1S/C9H12O2S/c1-5-3-11-9(10)8-6(2)12-4-7(5)8/h3,6-8H,4H2,1-2H3
InChIKeyNUCWOUUOFKTXSZ-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.81
Rot. Bonds

About 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one

3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one (PubChem CID 142269372) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one.

Molecular Properties

Compound Name3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one
PubChem CID142269372
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one
SMILESCC1=COC(=O)C2C(C)SCC12
InChIInChI=1S/C9H12O2S/c1-5-3-11-9(10)8-6(2)12-4-7(5)8/h3,6-8H,4H2,1-2H3
InChIKeyNUCWOUUOFKTXSZ-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one?
The IUPAC name of 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one (CID 142269372) is 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one.
What is the SMILES notation for 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one?
The canonical SMILES for 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one is CC1=COC(=O)C2C(C)SCC12.
What is the InChIKey of 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one?
The InChIKey is NUCWOUUOFKTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-5-3-11-9(10)8-6(2)12-4-7(5)8/h3,6-8H,4H2,1-2H3.
What are the key properties of 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one?
3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one has a molecular weight of 184.26 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,3,3a,7a-tetrahydrothieno[3,4-c]pyran-4-one is sourced from PubChem (CID 142269372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).