2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid

C15H17FO2S — CID 114245645

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(Sc1ccccc1F)C1CC2CCC1C2
InChIInChI=1S/C15H17FO2S/c16-12-3-1-2-4-13(12)19-14(15(17)18)11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2,(H,17,18)
InChIKeyAFSATIYFLPMQNR-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid

2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid (PubChem CID 114245645) has the molecular formula C15H17FO2S and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid
PubChem CID114245645
Molecular FormulaC15H17FO2S
Molecular Weight280.36 g/mol
Exact Mass280.09
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid
SMILESO=C(O)C(Sc1ccccc1F)C1CC2CCC1C2
InChIInChI=1S/C15H17FO2S/c16-12-3-1-2-4-13(12)19-14(15(17)18)11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2,(H,17,18)
InChIKeyAFSATIYFLPMQNR-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid with MolForge

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Related Compounds

(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
2-Phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135039403
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
2-{[(4-Fluorophenyl)sulfanyl]methyl}-5-methylcyclohexanecarboxylic acid
CID 69114680
2-[(4-Fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid
CID 69114788
(5r/s,6r/s)-6-{[(4-Fluorophenyl)sulfanyl]-methyl}spiro[2.4]heptane-5-carboxylic acid
CID 69679911
4-(4-Fluorophenyl)sulfanyl-3-phenylbutanoic acid
CID 69979172
3-{[(4-Fluorophenyl)sulfanyl]methyl}bicyclo[4.1.0]heptane-2-carboxylic acid
CID 86596144
(3R,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
CID 90744833
(2S,6S)-3-[(4-fluorophenyl)sulfanylmethyl]bicyclo[4.1.0]heptane-2-carboxylic acid
CID 90999098
(2S)-3-[(3,4-difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 130438169
3-[(3,4-Difluorophenyl)sulfanylmethyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 130438210

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid (CID 114245645) is 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid is O=C(O)C(Sc1ccccc1F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid?
The InChIKey is AFSATIYFLPMQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2S/c16-12-3-1-2-4-13(12)19-14(15(17)18)11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2,(H,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid?
2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid has a molecular weight of 280.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-2-(2-fluorophenyl)sulfanylacetic acid is sourced from PubChem (CID 114245645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).