1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid

C20H19FO2S — CID 54764230

IUPAC1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2-c2ccc(C3CC3)cc2)CCC1
InChIInChI=1S/C20H19FO2S/c21-16-8-9-18(24-20(19(22)23)10-1-11-20)17(12-16)15-6-4-14(5-7-15)13-2-3-13/h4-9,12-13H,1-3,10-11H2,(H,22,23)
InChIKeyCOPXXBHRAFTFFO-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid

1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764230) has the molecular formula C20H19FO2S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764230
Molecular FormulaC20H19FO2S
Molecular Weight342.44 g/mol
Exact Mass342.11
IUPAC Name1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(F)cc2-c2ccc(C3CC3)cc2)CCC1
InChIInChI=1S/C20H19FO2S/c21-16-8-9-18(24-20(19(22)23)10-1-11-20)17(12-16)15-6-4-14(5-7-15)13-2-3-13/h4-9,12-13H,1-3,10-11H2,(H,22,23)
InChIKeyCOPXXBHRAFTFFO-UHFFFAOYSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-Cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764149
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
2-(4-Fluoro-2-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)acetic acid
CID 826817
US9938222, Example 38
CID 130386939
1-[2-(4-Cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764227
1-[4-Fluoro-2-[4-(hydroxymethyl)phenyl]phenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764228
3-[2-(3-Fluoro-phenylsulfanyl)-phenyl]-propionic acid
CID 69008581
4-(4-Fluorophenyl)sulfanyl-3-phenylbutanoic acid
CID 69979172
1-[1-[2-(4-Cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutyl]ethanone
CID 89624374
2-[1-[[2-(4-Cyanophenyl)-4-fluorophenyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 118902151
2-[2-(3-Fluorophenyl)sulfanylphenyl]propanoic acid
CID 141099737
3-{2-[(2-Fluorophenyl)sulfanyl]phenyl}propanoic acid
CID 1042825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764230) is 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccc(F)cc2-c2ccc(C3CC3)cc2)CCC1.
What is the InChIKey of 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is COPXXBHRAFTFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO2S/c21-16-8-9-18(24-20(19(22)23)10-1-11-20)17(12-16)15-6-4-14(5-7-15)13-2-3-13/h4-9,12-13H,1-3,10-11H2,(H,22,23).
What are the key properties of 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 342.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).