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

C10H16O4S — CID 117168866

IUPAC2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCS2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyRJXMXDPRBAMXMX-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.49
Rot. Bonds3

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

2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168866) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168866
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCS2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyRJXMXDPRBAMXMX-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
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
Methyl 1,4-dioxa-7-thiaspiro [4,4]nonane-6-carboxylate
CID 17844953
2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 18446734
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
CID 54175224
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 69419490
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
1,4-Dioxa-7-thiaspiro[4.4]nonane-6-carboxylic acid
CID 70391316
2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
CID 161288534
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)propanoic acid
CID 43352451
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid (CID 117168866) is 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid is CC1(C2CCCS2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is RJXMXDPRBAMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 232.30 g/mol, XLogP of 1.49, 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-2-yl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).