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

C12H20O4S — CID 117168511

IUPAC3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCSCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(9-4-6-17-7-5-9)15-8-10(16-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyLKRJLLZXUYOUNF-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.13
Rot. Bonds4

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

3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168511) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168511
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCSCC2)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(9-4-6-17-7-5-9)15-8-10(16-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyLKRJLLZXUYOUNF-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168411
3-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168412
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474
3-[2-Methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168507
3-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168508
3-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168509
3-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168510
3-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168608
3-[2-Methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168609
2-[2-(Thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168668
2-[2-Methyl-2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168670

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168511) is 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCSCC2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is LKRJLLZXUYOUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(9-4-6-17-7-5-9)15-8-10(16-12)2-3-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.13, 4 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-4-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).