(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

C12H13FO3S — CID 94233243

IUPAC(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CSCCO)ccc1F
InChIInChI=1S/C12H13FO3S/c13-11-3-1-9(8-17-6-5-14)7-10(11)2-4-12(15)16/h1-4,7,14H,5-6,8H2,(H,15,16)/b4-2+
InChIKeyHJIYCRGOLSYAKI-DUXPYHPUSA-N
MW256.30 g/mol
LogP2.15
Rot. Bonds6

About (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 94233243) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID94233243
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CSCCO)ccc1F
InChIInChI=1S/C12H13FO3S/c13-11-3-1-9(8-17-6-5-14)7-10(11)2-4-12(15)16/h1-4,7,14H,5-6,8H2,(H,15,16)/b4-2+
InChIKeyHJIYCRGOLSYAKI-DUXPYHPUSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(2-chlorophenyl)sulfanylmethyl]-2-fluorophenyl]prop-2-enoic acid
CID 76996052
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77017392
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[2-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 104603675
3-[5-[[ethyl(methyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 54974830
3-[5-fluoro-2-(3-hydroxypropylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112240
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(E)-3-[5-[[ethyl(propyl)amino]methyl]-2-fluorophenyl]prop-2-enoic acid
CID 109375424
(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375583
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 94233243) is (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(CSCCO)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is HJIYCRGOLSYAKI-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13FO3S/c13-11-3-1-9(8-17-6-5-14)7-10(11)2-4-12(15)16/h1-4,7,14H,5-6,8H2,(H,15,16)/b4-2+.
What are the key properties of (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).