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

C7H12O3S — CID 84767214

IUPAC4-hydroxy-3-methylthiane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCC1O
InChIInChI=1S/C7H12O3S/c1-7(6(9)10)4-11-3-2-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyLIJJUOAWIHNGTK-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds1

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

4-hydroxy-3-methylthiane-3-carboxylic acid (PubChem CID 84767214) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 4-hydroxy-3-methylthiane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-methylthiane-3-carboxylic acid
PubChem CID84767214
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name4-hydroxy-3-methylthiane-3-carboxylic acid
SMILESCC1(C(=O)O)CSCCC1O
InChIInChI=1S/C7H12O3S/c1-7(6(9)10)4-11-3-2-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyLIJJUOAWIHNGTK-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

4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
methyl (3R,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 15680391
methyl (3S,5R)-5-butylsulfanyl-3-hydroxy-2,2-dimethylhexanoate
CID 101624920
methyl (3S,4S)-5-butylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 101624925
Methyl 4-hydroxytetrahydro-2H-thiopyran-3-carboxylate
CID 10012449
4(S)-hydroxy-tetrahydro-thiopyran-3(R)-carboxylic acid methyl ester
CID 11105894
(3R,4S)-4-hydroxythiane-3-carboxylic acid
CID 21051864
4-Hydroxythiane-3-carboxylic acid
CID 21958998
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylthiane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-3-methylthiane-3-carboxylic acid (CID 84767214) is 4-hydroxy-3-methylthiane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-methylthiane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-methylthiane-3-carboxylic acid is CC1(C(=O)O)CSCCC1O.
What is the InChIKey of 4-hydroxy-3-methylthiane-3-carboxylic acid?
The InChIKey is LIJJUOAWIHNGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-7(6(9)10)4-11-3-2-5(7)8/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 4-hydroxy-3-methylthiane-3-carboxylic acid?
4-hydroxy-3-methylthiane-3-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 4-hydroxy-3-methylthiane-3-carboxylic acid is sourced from PubChem (CID 84767214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).