2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid

C19H16FNO2S — CID 118902151

IUPAC2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H16FNO2S/c20-15-5-6-17(24-12-19(7-8-19)10-18(22)23)16(9-15)14-3-1-13(11-21)2-4-14/h1-6,9H,7-8,10,12H2,(H,22,23)
InChIKeySEQNUAMESPGHCU-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.71
Rot. Bonds6

About 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 118902151) has the molecular formula C19H16FNO2S and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID118902151
Molecular FormulaC19H16FNO2S
Molecular Weight341.41 g/mol
Exact Mass341.09
IUPAC Name2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H16FNO2S/c20-15-5-6-17(24-12-19(7-8-19)10-18(22)23)16(9-15)14-3-1-13(11-21)2-4-14/h1-6,9H,7-8,10,12H2,(H,22,23)
InChIKeySEQNUAMESPGHCU-UHFFFAOYSA-N
XLogP4.71
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 118902151) is 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ccc(-c2cc(F)ccc2SCC2(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SEQNUAMESPGHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S/c20-15-5-6-17(24-12-19(7-8-19)10-18(22)23)16(9-15)14-3-1-13(11-21)2-4-14/h1-6,9H,7-8,10,12H2,(H,22,23).
What are the key properties of 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 341.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 118902151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).