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

C10H16O4S — CID 117168376

IUPAC2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCSC2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O4S/c1-10(7-2-3-15-6-7)13-5-8(14-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyBGCUQUASNXHSEO-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.35
Rot. Bonds3

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

2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168376) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168376
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCSC2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O4S/c1-10(7-2-3-15-6-7)13-5-8(14-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyBGCUQUASNXHSEO-UHFFFAOYSA-N
XLogP1.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 18446734
Ethyl 2-(diethoxymethyl)-4-hydroxythiolane-3-carboxylate
CID 20364854
(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 69419490
Methyl 1,4-dioxa-7-thiaspiro[4.4]nonane-9-carboxylate
CID 15150363
1,4-Dioxa-7-thiaspiro[4.4]nonane-9-carboxylic acid
CID 83817933
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-3-methylbutanoic acid
CID 105353846
2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168372
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168374
Methyl 2-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168375
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168376) is 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is CC1(C2CCSC2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is BGCUQUASNXHSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-10(7-2-3-15-6-7)13-5-8(14-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 232.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).