3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H15FO2S — CID 23349647

IUPAC3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C/Sc2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C14H15FO2S/c1-14(2)11(12(14)13(16)17)7-8-18-10-5-3-9(15)4-6-10/h3-8,11-12H,1-2H3,(H,16,17)/b8-7+
InChIKeyGKSMUTMQPUPCRD-BQYQJAHWSA-N
MW266.34 g/mol
LogP3.79
Rot. Bonds4

About 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 23349647) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID23349647
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Name3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C/Sc2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C14H15FO2S/c1-14(2)11(12(14)13(16)17)7-8-18-10-5-3-9(15)4-6-10/h3-8,11-12H,1-2H3,(H,16,17)/b8-7+
InChIKeyGKSMUTMQPUPCRD-BQYQJAHWSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
3-[(4-Fluorophenyl)sulfanyl]-2-methylpropanoic acid
CID 43538143
2-(1-((Phenylsulfanyl)methyl)cyclopropyl)acetic acid
CID 65496149
rac-(1R,2S)-2-(phenylsulfanyl)cyclopropane-1-carboxylic acid
CID 168028342
(Phenylthiomethyl) butanoic acid
CID 15715484
1-(Benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 85614006
trans-methyl (1R,3R)-2,2-dimethyl-3-phenylsulfanyl-1-prop-2-enylcyclopropane-1-carboxylate
CID 397605
3-(4-Fluorophenylthio)butyric acid
CID 43420671
2-(4-Fluorophenyl)sulfanylbutanoic acid
CID 17834509
2-(3-Fluorophenyl)sulfanylbutanoic acid
CID 21317202
5-(4-Fluorophenyl)sulfanylpentanoic acid
CID 22141971
5-(3-Fluorophenyl)sulfanylpentanoic acid
CID 22646097

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 23349647) is 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C/Sc2ccc(F)cc2)C1C(=O)O.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GKSMUTMQPUPCRD-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15FO2S/c1-14(2)11(12(14)13(16)17)7-8-18-10-5-3-9(15)4-6-10/h3-8,11-12H,1-2H3,(H,16,17)/b8-7+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 23349647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).