2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid

C8H12O4S — CID 71292407

IUPAC2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid
SMILESCC1(C)COC(=O)C1SCC(=O)O
InChIInChI=1S/C8H12O4S/c1-8(2)4-12-7(11)6(8)13-3-5(9)10/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIITXJJHBRBZSGG-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.76
Rot. Bonds3

About 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid

2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid (PubChem CID 71292407) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid
PubChem CID71292407
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid
SMILESCC1(C)COC(=O)C1SCC(=O)O
InChIInChI=1S/C8H12O4S/c1-8(2)4-12-7(11)6(8)13-3-5(9)10/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIITXJJHBRBZSGG-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid (CID 71292407) is 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid is CC1(C)COC(=O)C1SCC(=O)O.
What is the InChIKey of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid?
The InChIKey is IITXJJHBRBZSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2)4-12-7(11)6(8)13-3-5(9)10/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid?
2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid has a molecular weight of 204.25 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2-oxooxolan-3-yl)sulfanylacetic acid is sourced from PubChem (CID 71292407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).