2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid

C10H12O4S — CID 117169372

IUPAC2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
SMILESCC1(c2cccs2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H12O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyKSJODYXVYLOQEX-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.81
Rot. Bonds3

About 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid

2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid (PubChem CID 117169372) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
PubChem CID117169372
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
SMILESCC1(c2cccs2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H12O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyKSJODYXVYLOQEX-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(furan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169364
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169668
2-(2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169356
2-[2-[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169594
methyl 2-[2-methyl-2-(2-methylphenyl)-1,3-dioxolan-4-yl]acetate
CID 117169919
trans-(1S,2S)-2-methyl-2-thiophen-2-ylcyclopropane-1-carboxylic acid
CID 94252878
2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169750
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
(3S,5S)-3-acetyl-5-ethyl-3-thiophen-2-yloxolan-2-one
CID 46703725
3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169951

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid (CID 117169372) is 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-2-thiophen-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-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid?
The InChIKey is KSJODYXVYLOQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-10(8-3-2-4-15-8)13-6-7(14-10)5-9(11)12/h2-4,7H,5-6H2,1H3,(H,11,12).
What are the key properties of 2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid?
2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid has a molecular weight of 228.27 g/mol, XLogP of 1.81, 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-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid is sourced from PubChem (CID 117169372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).