2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid

C18H16N2O2S — CID 118902135

IUPAC2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H16N2O2S/c19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22/h1-5,8,11H,6-7,9,12H2,(H,21,22)
InChIKeyRHASGUGQMCVYMQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.97
Rot. Bonds6

About 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 118902135) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID118902135
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C18H16N2O2S/c19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22/h1-5,8,11H,6-7,9,12H2,(H,21,22)
InChIKeyRHASGUGQMCVYMQ-UHFFFAOYSA-N
XLogP3.97
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 118902135) is 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ccc(-c2cnccc2SCC2(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is RHASGUGQMCVYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c19-10-13-1-3-14(4-2-13)15-11-20-8-5-16(15)23-12-18(6-7-18)9-17(21)22/h1-5,8,11H,6-7,9,12H2,(H,21,22).
What are the key properties of 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 324.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 118902135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).