2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid

C13H14O4S — CID 14692295

IUPAC2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
SMILESCC1(C)C(Sc2ccccc2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C13H14O4S/c1-12(2)9(13(12,10(14)15)11(16)17)18-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeyWWASYVOSLPWSBO-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.34
Rot. Bonds4

About 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid

2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid (PubChem CID 14692295) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
PubChem CID14692295
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
SMILESCC1(C)C(Sc2ccccc2)C1(C(=O)O)C(=O)O
InChIInChI=1S/C13H14O4S/c1-12(2)9(13(12,10(14)15)11(16)17)18-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeyWWASYVOSLPWSBO-UHFFFAOYSA-N
XLogP2.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 70597597
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566873
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
N-methyl-N-phenylsulfanylhydroxylamine
CID 126575432
1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone
CID 10522410
phenyl 2-oxopropanimidothioate
CID 91715489
(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid
CID 11640082
(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
CID 10868595
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
CID 11458641

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid (CID 14692295) is 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid is CC1(C)C(Sc2ccccc2)C1(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid?
The InChIKey is WWASYVOSLPWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-12(2)9(13(12,10(14)15)11(16)17)18-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid?
2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 14692295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).