2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid

C7H12O4S — CID 82402699

IUPAC2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid
SMILESCC1C(CC(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-5-6(4-7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyMYPBCXYZDHVSKX-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.28
Rot. Bonds2

About 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid

2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid (PubChem CID 82402699) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid
PubChem CID82402699
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid
SMILESCC1C(CC(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-5-6(4-7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyMYPBCXYZDHVSKX-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2S)-2-(carboxymethyl)cyclobutyl]acetic acid
CID 11401026
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
2-[(1R,2S)-2-fluorocyclopropyl]acetic acid
CID 162187891
2-(2,4-dimethylcyclohexyl)acetic acid
CID 64774330
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
N-(2-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 130676489
2-[2-(aminomethyl)cyclobutyl]acetic acid
CID 129286668
2-[(2R,3R)-1-cyclopropyl-2-methylpyrrolidin-3-yl]acetic acid
CID 82407111
2-(4-fluoro-1-methylpiperidin-3-yl)acetic acid
CID 84766894
2-[2,3,4-tris(carboxymethyl)cyclobutyl]acetic acid
CID 13046627
2-[(2R,3R)-1-cyclopropyl-2-methyl-6-oxopiperidin-3-yl]acetic acid
CID 96613832
2-[(2R)-2-alumanyl-4-methylcyclopentyl]acetic acid
CID 149498452

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid (CID 82402699) is 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid is CC1C(CC(=O)O)CCS1(=O)=O.
What is the InChIKey of 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid?
The InChIKey is MYPBCXYZDHVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-5-6(4-7(8)9)2-3-12(5,10)11/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid?
2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid has a molecular weight of 192.24 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,1-dioxothiolan-3-yl)acetic acid is sourced from PubChem (CID 82402699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).