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

C19H17NO2S — CID 118902133

IUPAC2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2ccccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H17NO2S/c20-12-14-5-7-15(8-6-14)16-3-1-2-4-17(16)23-13-19(9-10-19)11-18(21)22/h1-8H,9-11,13H2,(H,21,22)
InChIKeyIBUWLBTWVXNPTJ-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.57
Rot. Bonds6

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

2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 118902133) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID118902133
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ccc(-c2ccccc2SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H17NO2S/c20-12-14-5-7-15(8-6-14)16-3-1-2-4-17(16)23-13-19(9-10-19)11-18(21)22/h1-8H,9-11,13H2,(H,21,22)
InChIKeyIBUWLBTWVXNPTJ-UHFFFAOYSA-N
XLogP4.57
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-cyano-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443523
2-(4-cyanophenyl)benzoic acid
CID 2757952
2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443327
2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441496
4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
CID 158879437
ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate
CID 130328171
methyl 2-[1-[[5-cyano-2-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778455
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
2-[1-[(2-phenylphenoxy)methyl]cyclopropyl]acetic acid
CID 65497398
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444084
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441958

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 118902133) is 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid is N#Cc1ccc(-c2ccccc2SCC2(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is IBUWLBTWVXNPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c20-12-14-5-7-15(8-6-14)16-3-1-2-4-17(16)23-13-19(9-10-19)11-18(21)22/h1-8H,9-11,13H2,(H,21,22).
What are the key properties of 2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 323.42 g/mol, XLogP of 4.57, 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)phenyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 118902133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).