5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan

C7H14O3S — CID 164918725

IUPAC5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan
SMILESCC12COCC1CS(O)(O)C2
InChIInChI=1S/C7H14O3S/c1-7-4-10-2-6(7)3-11(8,9)5-7/h6,8-9H,2-5H2,1H3
InChIKeyBHFCDHTYRQJPSH-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.40
Rot. Bonds

About 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan

5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan (PubChem CID 164918725) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan.

Molecular Properties

Compound Name5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan
PubChem CID164918725
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan
SMILESCC12COCC1CS(O)(O)C2
InChIInChI=1S/C7H14O3S/c1-7-4-10-2-6(7)3-11(8,9)5-7/h6,8-9H,2-5H2,1H3
InChIKeyBHFCDHTYRQJPSH-UHFFFAOYSA-N
XLogP1.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan?
The IUPAC name of 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan (CID 164918725) is 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan.
What is the SMILES notation for 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan?
The canonical SMILES for 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan is CC12COCC1CS(O)(O)C2.
What is the InChIKey of 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan?
The InChIKey is BHFCDHTYRQJPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7-4-10-2-6(7)3-11(8,9)5-7/h6,8-9H,2-5H2,1H3.
What are the key properties of 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan?
5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan has a molecular weight of 178.25 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-3a-methyl-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]furan is sourced from PubChem (CID 164918725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).