3-hexoxythiolane-2-carboxylic acid

C11H20O3S — CID 18953096

IUPAC3-hexoxythiolane-2-carboxylic acid
SMILESCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-7-14-9-6-8-15-10(9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyRJFBIHCXBNSEAY-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.54
Rot. Bonds7

About 3-hexoxythiolane-2-carboxylic acid

3-hexoxythiolane-2-carboxylic acid (PubChem CID 18953096) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-hexoxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-hexoxythiolane-2-carboxylic acid
PubChem CID18953096
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-hexoxythiolane-2-carboxylic acid
SMILESCCCCCCOC1CCSC1C(=O)O
InChIInChI=1S/C11H20O3S/c1-2-3-4-5-7-14-9-6-8-15-10(9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyRJFBIHCXBNSEAY-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-decoxythiolane-3-carboxylic acid
CID 18953022
3-(2-methylpentanoyloxy)thiolane-2-carboxylic acid
CID 18952920
heptoxycyclopropane
CID 54099544
2-heptoxycyclohexan-1-ol
CID 18953012
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-dodecyl-1,3-thiazinane-4-carboxylic acid
CID 11782043
2-bromo-3-pentoxythietane
CID 134299927
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
CID 167356464
pentadecoxycyclopentane
CID 155570194

Frequently Asked Questions

What is the IUPAC name of 3-hexoxythiolane-2-carboxylic acid?
The IUPAC name of 3-hexoxythiolane-2-carboxylic acid (CID 18953096) is 3-hexoxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-hexoxythiolane-2-carboxylic acid?
The canonical SMILES for 3-hexoxythiolane-2-carboxylic acid is CCCCCCOC1CCSC1C(=O)O.
What is the InChIKey of 3-hexoxythiolane-2-carboxylic acid?
The InChIKey is RJFBIHCXBNSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-2-3-4-5-7-14-9-6-8-15-10(9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 3-hexoxythiolane-2-carboxylic acid?
3-hexoxythiolane-2-carboxylic acid has a molecular weight of 232.34 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxythiolane-2-carboxylic acid is sourced from PubChem (CID 18953096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).