3-butanoyloxythiolane-2-carboxylic acid

C9H14O4S — CID 18953010

IUPAC3-butanoyloxythiolane-2-carboxylic acid
SMILESCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C9H14O4S/c1-2-3-7(10)13-6-4-5-14-8(6)9(11)12/h6,8H,2-5H2,1H3,(H,11,12)
InChIKeyZDDOKTWFOFOQMC-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.29
Rot. Bonds4

About 3-butanoyloxythiolane-2-carboxylic acid

3-butanoyloxythiolane-2-carboxylic acid (PubChem CID 18953010) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-butanoyloxythiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-butanoyloxythiolane-2-carboxylic acid
PubChem CID18953010
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name3-butanoyloxythiolane-2-carboxylic acid
SMILESCCCC(=O)OC1CCSC1C(=O)O
InChIInChI=1S/C9H14O4S/c1-2-3-7(10)13-6-4-5-14-8(6)9(11)12/h6,8H,2-5H2,1H3,(H,11,12)
InChIKeyZDDOKTWFOFOQMC-UHFFFAOYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyloxythiolane-2-carboxylic acid?
The IUPAC name of 3-butanoyloxythiolane-2-carboxylic acid (CID 18953010) is 3-butanoyloxythiolane-2-carboxylic acid.
What is the SMILES notation for 3-butanoyloxythiolane-2-carboxylic acid?
The canonical SMILES for 3-butanoyloxythiolane-2-carboxylic acid is CCCC(=O)OC1CCSC1C(=O)O.
What is the InChIKey of 3-butanoyloxythiolane-2-carboxylic acid?
The InChIKey is ZDDOKTWFOFOQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-3-7(10)13-6-4-5-14-8(6)9(11)12/h6,8H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-butanoyloxythiolane-2-carboxylic acid?
3-butanoyloxythiolane-2-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyloxythiolane-2-carboxylic acid is sourced from PubChem (CID 18953010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).