2-methyl-3-(1,3-oxathian-4-yl)propanoic acid

C8H14O3S — CID 69001107

IUPAC2-methyl-3-(1,3-oxathian-4-yl)propanoic acid
SMILESCC(CC1CCOCS1)C(=O)O
InChIInChI=1S/C8H14O3S/c1-6(8(9)10)4-7-2-3-11-5-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyWPHXQRGUDSZCHA-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.58
Rot. Bonds3

About 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid

2-methyl-3-(1,3-oxathian-4-yl)propanoic acid (PubChem CID 69001107) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3-oxathian-4-yl)propanoic acid
PubChem CID69001107
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name2-methyl-3-(1,3-oxathian-4-yl)propanoic acid
SMILESCC(CC1CCOCS1)C(=O)O
InChIInChI=1S/C8H14O3S/c1-6(8(9)10)4-7-2-3-11-5-12-7/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyWPHXQRGUDSZCHA-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid (CID 69001107) is 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid is CC(CC1CCOCS1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid?
The InChIKey is WPHXQRGUDSZCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(8(9)10)4-7-2-3-11-5-12-7/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid?
2-methyl-3-(1,3-oxathian-4-yl)propanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3-oxathian-4-yl)propanoic acid is sourced from PubChem (CID 69001107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).