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

C11H18O4S — CID 117168903

IUPAC3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS2)OCC(CCC(=O)O)O1
InChIInChI=1S/C11H18O4S/c1-11(9-3-2-6-16-9)14-7-8(15-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyWIWNPCHAECHDBJ-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.88
Rot. Bonds4

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

3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168903) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168903
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS2)OCC(CCC(=O)O)O1
InChIInChI=1S/C11H18O4S/c1-11(9-3-2-6-16-9)14-7-8(15-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyWIWNPCHAECHDBJ-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate
CID 16662628
2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
CID 151349231
(2-Oxo-1,3-oxathiolan-5-yl)methyl (5-oxooxolan-2-yl)methyl carbonate
CID 164984515
ethyl 2-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631941
ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631942
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 105352975
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
3-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168511
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168607

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168903) is 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCCS2)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is WIWNPCHAECHDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-11(9-3-2-6-16-9)14-7-8(15-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.88, 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-(thiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).