5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid

C13H17FO3S — CID 114491477

IUPAC5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
SMILESCCC(O)(CC)CSc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyGIFAWLCZBLQWIV-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.17
Rot. Bonds6

About 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid

5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid (PubChem CID 114491477) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
PubChem CID114491477
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Name5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid
SMILESCCC(O)(CC)CSc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H17FO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyGIFAWLCZBLQWIV-UHFFFAOYSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
2-chloro-4-(2-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 66877875
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
CID 102999513
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371653
2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
CID 114012294
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid (CID 114491477) is 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid is CCC(O)(CC)CSc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid?
The InChIKey is GIFAWLCZBLQWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-3-13(17,4-2)8-18-9-5-6-11(14)10(7-9)12(15)16/h5-7,17H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid?
5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-2-hydroxybutyl)sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 114491477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).