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

C14H15FO2S — CID 22810821

IUPACtrans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/Sc1ccc(F)cc1
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+/t11-,12-/m0/s1
InChIKeyGKSMUTMQPUPCRD-BRQSLIGTSA-N
MW266.34 g/mol
LogP3.79
Rot. Bonds4

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

trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22810821) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22810821
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Nametrans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C/Sc1ccc(F)cc1
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+/t11-,12-/m0/s1
InChIKeyGKSMUTMQPUPCRD-BRQSLIGTSA-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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22810821) is trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C/Sc1ccc(F)cc1.
What is the InChIKey of trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GKSMUTMQPUPCRD-BRQSLIGTSA-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+/t11-,12-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-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 trans-(1R,3R)-3-[(E)-2-(4-fluorophenyl)sulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22810821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).