2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid

C9H14O4S — CID 130488379

IUPAC2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C12CCS(=O)(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6(7(10)11)9(8)3-4-14(12,13)5-9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRXGZCRXMMBUVEB-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.53
Rot. Bonds1

About 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid

2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid (PubChem CID 130488379) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid
PubChem CID130488379
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C12CCS(=O)(=O)C2
InChIInChI=1S/C9H14O4S/c1-8(2)6(7(10)11)9(8)3-4-14(12,13)5-9/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRXGZCRXMMBUVEB-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylspiro[2.4]heptane-1-carboxylic acid
CID 20531773
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
2,2,5,5-tetramethyl-6-oxaspiro[2.5]octane-1-carboxylic acid
CID 130488312
4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82903997
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]azanium
CID 7059068
2-methyl-7,7-dioxo-1-oxa-7λ6-thiaspiro[4.4]nonane-2-carboxylic acid
CID 130585385
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
1-cyclopentyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 113257455
N-methyl-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7452402
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid (CID 130488379) is 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid is CC1(C)C(C(=O)O)C12CCS(=O)(=O)C2.
What is the InChIKey of 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid?
The InChIKey is RXGZCRXMMBUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-8(2)6(7(10)11)9(8)3-4-14(12,13)5-9/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid?
2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid has a molecular weight of 218.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.4]heptane-1-carboxylic acid is sourced from PubChem (CID 130488379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).