(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid

C9H14O3S — CID 10584273

IUPAC(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)C[C@](C)(C(=O)O)[S@@](=O)C1
InChIInChI=1S/C9H14O3S/c1-6-4-9(3,8(10)11)13(12)5-7(6)2/h4-5H2,1-3H3,(H,10,11)/t9-,13+/m1/s1
InChIKeyQRAINAUUAJMYDR-RNCFNFMXSA-N
MW202.27 g/mol
LogP1.32
Rot. Bonds1

About (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid

(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid (PubChem CID 10584273) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
PubChem CID10584273
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)C[C@](C)(C(=O)O)[S@@](=O)C1
InChIInChI=1S/C9H14O3S/c1-6-4-9(3,8(10)11)13(12)5-7(6)2/h4-5H2,1-3H3,(H,10,11)/t9-,13+/m1/s1
InChIKeyQRAINAUUAJMYDR-RNCFNFMXSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10774479
methyl (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 134988670
methyl (1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 134989012
2,4,5-trimethyl-3H-thiophene-2-carboxylic acid
CID 174298013
(1S,2R)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid
CID 10583778
methyl (1R,6S)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 10775113
Methyl 3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylate
CID 10798775
6-(Carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid
CID 10801454
(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
CID 10822473
methyl (1R,2S)-4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 10845793
4,5-Dimethyl-3,6-dihydro-2H-thiopyran-2-carboxylic acid
CID 13122694
4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-carboxylic acid
CID 85195123

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The IUPAC name of (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid (CID 10584273) is (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid.
What is the SMILES notation for (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The canonical SMILES for (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid is CC1=C(C)C[C@](C)(C(=O)O)[S@@](=O)C1.
What is the InChIKey of (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The InChIKey is QRAINAUUAJMYDR-RNCFNFMXSA-N. The full InChI is InChI=1S/C9H14O3S/c1-6-4-9(3,8(10)11)13(12)5-7(6)2/h4-5H2,1-3H3,(H,10,11)/t9-,13+/m1/s1.
What are the key properties of (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
(1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid has a molecular weight of 202.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3,4,6-trimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid is sourced from PubChem (CID 10584273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).