4-hexoxycarbonylthiolane-3-carboxylic acid

C12H20O4S — CID 18952978

IUPAC4-hexoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-3-4-5-6-16-12(15)10-8-17-7-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyORSLLBNOLFFYQM-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.17
Rot. Bonds7

About 4-hexoxycarbonylthiolane-3-carboxylic acid

4-hexoxycarbonylthiolane-3-carboxylic acid (PubChem CID 18952978) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-hexoxycarbonylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-hexoxycarbonylthiolane-3-carboxylic acid
PubChem CID18952978
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name4-hexoxycarbonylthiolane-3-carboxylic acid
SMILESCCCCCCOC(=O)C1CSCC1C(=O)O
InChIInChI=1S/C12H20O4S/c1-2-3-4-5-6-16-12(15)10-8-17-7-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyORSLLBNOLFFYQM-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.17
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-hexoxycarbonylthiolane-3-carboxylic acid?
The IUPAC name of 4-hexoxycarbonylthiolane-3-carboxylic acid (CID 18952978) is 4-hexoxycarbonylthiolane-3-carboxylic acid.
What is the SMILES notation for 4-hexoxycarbonylthiolane-3-carboxylic acid?
The canonical SMILES for 4-hexoxycarbonylthiolane-3-carboxylic acid is CCCCCCOC(=O)C1CSCC1C(=O)O.
What is the InChIKey of 4-hexoxycarbonylthiolane-3-carboxylic acid?
The InChIKey is ORSLLBNOLFFYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-2-3-4-5-6-16-12(15)10-8-17-7-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-hexoxycarbonylthiolane-3-carboxylic acid?
4-hexoxycarbonylthiolane-3-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxycarbonylthiolane-3-carboxylic acid is sourced from PubChem (CID 18952978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).