3-prop-2-enoxythiolane-3-carboxylic acid

C8H12O3S — CID 82238717

IUPAC3-prop-2-enoxythiolane-3-carboxylic acid
SMILESC=CCOC1(C(=O)O)CCSC1
InChIInChI=1S/C8H12O3S/c1-2-4-11-8(7(9)10)3-5-12-6-8/h2H,1,3-6H2,(H,9,10)
InChIKeyCBXVCFCEXGFMPK-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.15
Rot. Bonds4

About 3-prop-2-enoxythiolane-3-carboxylic acid

3-prop-2-enoxythiolane-3-carboxylic acid (PubChem CID 82238717) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 3-prop-2-enoxythiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enoxythiolane-3-carboxylic acid
PubChem CID82238717
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name3-prop-2-enoxythiolane-3-carboxylic acid
SMILESC=CCOC1(C(=O)O)CCSC1
InChIInChI=1S/C8H12O3S/c1-2-4-11-8(7(9)10)3-5-12-6-8/h2H,1,3-6H2,(H,9,10)
InChIKeyCBXVCFCEXGFMPK-UHFFFAOYSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethoxy)thiolane-3-carboxylic acid
CID 83225173
3-(2-chloroethoxy)thiane-3-carboxylic acid
CID 83226033
3-cyclohexyloxythiolane-3-carboxylic acid
CID 82236538
4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid
CID 114994188
3-methoxythietane-3-carboxylic acid
CID 105429212
3-ethoxythietane-3-carboxylic acid
CID 115012767
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447
3-(3-methylphenoxy)thiolane-3-carboxylic acid
CID 82236589
9-amino-6-thiaspiro[3.5]nonane-9-carboxylic acid
CID 83908400
4-(2-oxoethoxy)piperidine-1,4-dicarboxylic acid
CID 87548585
4-ethoxythiane-4-carbaldehyde
CID 105435940
1-prop-2-enoxycyclopentan-1-ol
CID 57483984

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxythiolane-3-carboxylic acid?
The IUPAC name of 3-prop-2-enoxythiolane-3-carboxylic acid (CID 82238717) is 3-prop-2-enoxythiolane-3-carboxylic acid.
What is the SMILES notation for 3-prop-2-enoxythiolane-3-carboxylic acid?
The canonical SMILES for 3-prop-2-enoxythiolane-3-carboxylic acid is C=CCOC1(C(=O)O)CCSC1.
What is the InChIKey of 3-prop-2-enoxythiolane-3-carboxylic acid?
The InChIKey is CBXVCFCEXGFMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-4-11-8(7(9)10)3-5-12-6-8/h2H,1,3-6H2,(H,9,10).
What are the key properties of 3-prop-2-enoxythiolane-3-carboxylic acid?
3-prop-2-enoxythiolane-3-carboxylic acid has a molecular weight of 188.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxythiolane-3-carboxylic acid is sourced from PubChem (CID 82238717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).