4-ethyl-3-hydroxythiane-4-carboxylic acid

C8H14O3S — CID 84771611

IUPAC4-ethyl-3-hydroxythiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C8H14O3S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyBSIZDVDVXJHCCT-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.97
Rot. Bonds2

About 4-ethyl-3-hydroxythiane-4-carboxylic acid

4-ethyl-3-hydroxythiane-4-carboxylic acid (PubChem CID 84771611) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 4-ethyl-3-hydroxythiane-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-hydroxythiane-4-carboxylic acid
PubChem CID84771611
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name4-ethyl-3-hydroxythiane-4-carboxylic acid
SMILESCCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C8H14O3S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6,9H,2-5H2,1H3,(H,10,11)
InChIKeyBSIZDVDVXJHCCT-UHFFFAOYSA-N
XLogP0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.97
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
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059
Methyl 1,1-dihydroxy-4-(1-hydroxyethyl)thiane-4-carboxylate
CID 174869762
3-Hydroxy-2,2-dimethyl-5-methylsulfanylpentanoic acid
CID 62398881
4-(Hydroxymethyl)tetrahydro-2H-thiopyran-4-carboxylic acid
CID 83827644
4-(Methoxymethyl)thiane-4-carboxylic acid
CID 83829589
3-Methoxythiane-4-carboxylic acid
CID 84767212
4-Hydroxy-3-methylthiane-3-carboxylic acid
CID 84767214
3-Hydroxy-4-methylthiane-4-carboxylic acid
CID 84767215

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-hydroxythiane-4-carboxylic acid?
The IUPAC name of 4-ethyl-3-hydroxythiane-4-carboxylic acid (CID 84771611) is 4-ethyl-3-hydroxythiane-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-hydroxythiane-4-carboxylic acid?
The canonical SMILES for 4-ethyl-3-hydroxythiane-4-carboxylic acid is CCC1(C(=O)O)CCSCC1O.
What is the InChIKey of 4-ethyl-3-hydroxythiane-4-carboxylic acid?
The InChIKey is BSIZDVDVXJHCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-8(7(10)11)3-4-12-5-6(8)9/h6,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 4-ethyl-3-hydroxythiane-4-carboxylic acid?
4-ethyl-3-hydroxythiane-4-carboxylic acid has a molecular weight of 190.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxythiane-4-carboxylic acid is sourced from PubChem (CID 84771611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).