4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid

C8H12O2S — CID 13122694

IUPAC4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid
SMILESCC1=C(C)CC(C(=O)O)SC1
InChIInChI=1S/C8H12O2S/c1-5-3-7(8(9)10)11-4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10)
InChIKeyPJTAPZMBRSOQIN-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.91
Rot. Bonds1

About 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid

4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid (PubChem CID 13122694) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid
PubChem CID13122694
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid
SMILESCC1=C(C)CC(C(=O)O)SC1
InChIInChI=1S/C8H12O2S/c1-5-3-7(8(9)10)11-4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10)
InChIKeyPJTAPZMBRSOQIN-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The IUPAC name of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid (CID 13122694) is 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid is CC1=C(C)CC(C(=O)O)SC1.
What is the InChIKey of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The InChIKey is PJTAPZMBRSOQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5-3-7(8(9)10)11-4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid is sourced from PubChem (CID 13122694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).