3-hydroxy-4-methylthiane-4-carboxylic acid

C7H12O3S — CID 84767215

IUPAC3-hydroxy-4-methylthiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C7H12O3S/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyAEBNPKQPDMZGTQ-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds1

About 3-hydroxy-4-methylthiane-4-carboxylic acid

3-hydroxy-4-methylthiane-4-carboxylic acid (PubChem CID 84767215) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-hydroxy-4-methylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-methylthiane-4-carboxylic acid
PubChem CID84767215
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-hydroxy-4-methylthiane-4-carboxylic acid
SMILESCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C7H12O3S/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyAEBNPKQPDMZGTQ-UHFFFAOYSA-N
XLogP0.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
methyl (3S,4R)-4-hydroxythiane-3-carboxylate
CID 59055817
methyl (3S)-4-hydroxythiane-3-carboxylate
CID 59963568
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059
Methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
CID 174869762
methyl (3R,4R)-4-hydroxythiane-3-carboxylate
CID 11593524
4-(Hydroxymethyl)tetrahydro-2H-thiopyran-4-carboxylic acid
CID 83827644
4-(Methoxymethyl)thiane-4-carboxylic acid
CID 83829589

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylthiane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-4-methylthiane-4-carboxylic acid (CID 84767215) is 3-hydroxy-4-methylthiane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-methylthiane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-methylthiane-4-carboxylic acid is CC1(C(=O)O)CCSCC1O.
What is the InChIKey of 3-hydroxy-4-methylthiane-4-carboxylic acid?
The InChIKey is AEBNPKQPDMZGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-4-methylthiane-4-carboxylic acid?
3-hydroxy-4-methylthiane-4-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylthiane-4-carboxylic acid is sourced from PubChem (CID 84767215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).