2-propyl-1,3-oxathiolane-2-carboxylic acid

C7H12O3S — CID 174267361

IUPAC2-propyl-1,3-oxathiolane-2-carboxylic acid
SMILESCCCC1(C(=O)O)OCCS1
InChIInChI=1S/C7H12O3S/c1-2-3-7(6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)
InChIKeyZZDSCMRWCDHFQR-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.33
Rot. Bonds3

About 2-propyl-1,3-oxathiolane-2-carboxylic acid

2-propyl-1,3-oxathiolane-2-carboxylic acid (PubChem CID 174267361) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-propyl-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1,3-oxathiolane-2-carboxylic acid
PubChem CID174267361
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-propyl-1,3-oxathiolane-2-carboxylic acid
SMILESCCCC1(C(=O)O)OCCS1
InChIInChI=1S/C7H12O3S/c1-2-3-7(6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)
InChIKeyZZDSCMRWCDHFQR-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 2-propyl-1,3-oxathiolane-2-carboxylic acid (CID 174267361) is 2-propyl-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 2-propyl-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 2-propyl-1,3-oxathiolane-2-carboxylic acid is CCCC1(C(=O)O)OCCS1.
What is the InChIKey of 2-propyl-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is ZZDSCMRWCDHFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-3-7(6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-propyl-1,3-oxathiolane-2-carboxylic acid?
2-propyl-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 174267361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).