3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid

C13H22O4S — CID 117169295

IUPAC3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(CC2CCCSC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H22O4S/c1-13(7-10-3-2-6-18-9-10)16-8-11(17-13)4-5-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyDQRHBJZTPIBGDN-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169295) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169295
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(CC2CCCSC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C13H22O4S/c1-13(7-10-3-2-6-18-9-10)16-8-11(17-13)4-5-12(14)15/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyDQRHBJZTPIBGDN-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid (CID 117169295) is 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid is CC1(CC2CCCSC2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is DQRHBJZTPIBGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(7-10-3-2-6-18-9-10)16-8-11(17-13)4-5-12(14)15/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 274.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).