3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid

C14H17FO2S — CID 117424743

IUPAC3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(SC2CC2)c(F)c1
InChIInChI=1S/C14H17FO2S/c1-14(2,8-13(16)17)9-3-6-12(11(15)7-9)18-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyIMIIHYJQHFNMIN-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.83
Rot. Bonds5

About 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid

3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid (PubChem CID 117424743) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid
PubChem CID117424743
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(SC2CC2)c(F)c1
InChIInChI=1S/C14H17FO2S/c1-14(2,8-13(16)17)9-3-6-12(11(15)7-9)18-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,17)
InChIKeyIMIIHYJQHFNMIN-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
CID 117477574
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
CID 117402376
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117424550
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid (CID 117424743) is 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(SC2CC2)c(F)c1.
What is the InChIKey of 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid?
The InChIKey is IMIIHYJQHFNMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-14(2,8-13(16)17)9-3-6-12(11(15)7-9)18-10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid?
3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid has a molecular weight of 268.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfanyl-3-fluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117424743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).