3-heptoxythiolane-2-carboxylic acid

C12H22O3S — CID 18952931

IUPAC3-heptoxythiolane-2-carboxylic acid
SMILESCCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-10-7-9-16-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyMIHKUXBPDSZRBB-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.93
Rot. Bonds8

About 3-heptoxythiolane-2-carboxylic acid

3-heptoxythiolane-2-carboxylic acid (PubChem CID 18952931) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-heptoxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-heptoxythiolane-2-carboxylic acid
PubChem CID18952931
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-heptoxythiolane-2-carboxylic acid
SMILESCCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-10-7-9-16-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyMIHKUXBPDSZRBB-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-heptoxythiolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-heptoxythiolane-2-carboxylic acid?
The IUPAC name of 3-heptoxythiolane-2-carboxylic acid (CID 18952931) is 3-heptoxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-heptoxythiolane-2-carboxylic acid?
The canonical SMILES for 3-heptoxythiolane-2-carboxylic acid is CCCCCCCOC1CCSC1C(=O)O.
What is the InChIKey of 3-heptoxythiolane-2-carboxylic acid?
The InChIKey is MIHKUXBPDSZRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-10-7-9-16-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-heptoxythiolane-2-carboxylic acid?
3-heptoxythiolane-2-carboxylic acid has a molecular weight of 246.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxythiolane-2-carboxylic acid is sourced from PubChem (CID 18952931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).