5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid

C6H8O3S — CID 141159991

IUPAC5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESO=C(O)C1=C(S)COCC1
InChIInChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h10H,1-3H2,(H,7,8)
InChIKeySSPAMMKEIIQHMJ-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.68
Rot. Bonds1

About 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid

5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 141159991) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID141159991
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESO=C(O)C1=C(S)COCC1
InChIInChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h10H,1-3H2,(H,7,8)
InChIKeySSPAMMKEIIQHMJ-UHFFFAOYSA-N
XLogP0.68
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 141159991) is 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is O=C(O)C1=C(S)COCC1.
What is the InChIKey of 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is SSPAMMKEIIQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c7-6(8)4-1-2-9-3-5(4)10/h10H,1-3H2,(H,7,8).
What are the key properties of 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 141159991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).