4-butoxycarbonylthiolane-3-carboxylic acid

C10H16O4S — CID 18953036

IUPAC4-butoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-2-3-4-14-10(13)8-6-15-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyUHLVSUXRRRBWSE-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.39
Rot. Bonds5

About 4-butoxycarbonylthiolane-3-carboxylic acid

4-butoxycarbonylthiolane-3-carboxylic acid (PubChem CID 18953036) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-butoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-butoxycarbonylthiolane-3-carboxylic acid
PubChem CID18953036
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name4-butoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C10H16O4S/c1-2-3-4-14-10(13)8-6-15-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyUHLVSUXRRRBWSE-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 4-butoxycarbonylthiolane-3-carboxylic acid (CID 18953036) is 4-butoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-butoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 4-butoxycarbonylthiolane-3-carboxylic acid is CCCCOC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-butoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is UHLVSUXRRRBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-3-4-14-10(13)8-6-15-5-7(8)9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 4-butoxycarbonylthiolane-3-carboxylic acid?
4-butoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 18953036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).