(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid

C8H12O3S — CID 10583778

IUPAC(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid
SMILESCC1=C(C)C[S@](=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C8H12O3S/c1-5-3-7(8(9)10)12(11)4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10)/t7-,12+/m1/s1
InChIKeyUUXFCTURVCLONT-KRTXAFLBSA-N
MW188.25 g/mol
LogP0.93
Rot. Bonds1

About (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid

(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid (PubChem CID 10583778) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid
PubChem CID10583778
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid
SMILESCC1=C(C)C[S@](=O)[C@@H](C(=O)O)C1
InChIInChI=1S/C8H12O3S/c1-5-3-7(8(9)10)12(11)4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10)/t7-,12+/m1/s1
InChIKeyUUXFCTURVCLONT-KRTXAFLBSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.93
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 (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The IUPAC name of (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid (CID 10583778) is (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid.
What is the SMILES notation for (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The canonical SMILES for (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid is CC1=C(C)C[S@](=O)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
The InChIKey is UUXFCTURVCLONT-KRTXAFLBSA-N. The full InChI is InChI=1S/C8H12O3S/c1-5-3-7(8(9)10)12(11)4-6(5)2/h7H,3-4H2,1-2H3,(H,9,10)/t7-,12+/m1/s1.
What are the key properties of (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid?
(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid has a molecular weight of 188.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid is sourced from PubChem (CID 10583778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).