3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid

C10H16O4S — CID 117168902

IUPAC3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCCS2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)4-3-7-6-13-10(14-7)8-2-1-5-15-8/h7-8,10H,1-6H2,(H,11,12)
InChIKeyBJNZPFIRWHKEJP-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.49
Rot. Bonds4

About 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168902) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168902
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCCS2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)4-3-7-6-13-10(14-7)8-2-1-5-15-8/h7-8,10H,1-6H2,(H,11,12)
InChIKeyBJNZPFIRWHKEJP-UHFFFAOYSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-propan-2-ylpyrrolidin-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168419
3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169398
3-[2-(2-piperidin-1-ylethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117170145
3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169295
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
2-(2-cyclohexyl-1,3-dioxolan-4-yl)acetic acid
CID 117170089
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
3-[2-(2-morpholin-4-ylethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117170146
2-[2-(oxan-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168464
3-[(2R,5S)-5-carbamoyloxolan-2-yl]propanoic acid
CID 125424994
3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168507
5-(1,3-dithian-2-yl)-5-oxopentanoic acid
CID 131861137

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168902) is 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(C2CCCS2)O1.
What is the InChIKey of 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is BJNZPFIRWHKEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)4-3-7-6-13-10(14-7)8-2-1-5-15-8/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 232.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).