(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid

C15H17FO5S — CID 171876740

IUPAC(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
SMILESCC(=O)SCCC(O)C(O)c1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H17FO5S/c1-9(17)22-7-6-13(18)15(21)11-2-4-12(16)10(8-11)3-5-14(19)20/h2-5,8,13,15,18,21H,6-7H2,1H3,(H,19,20)/b5-3+
InChIKeyKXWKIVARQXULQE-HWKANZROSA-N
MW328.36 g/mol
LogP1.99
Rot. Bonds7

About (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 171876740) has the molecular formula C15H17FO5S and a molecular weight of 328.36 g/mol. Its IUPAC name is (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID171876740
Molecular FormulaC15H17FO5S
Molecular Weight328.36 g/mol
Exact Mass328.08
IUPAC Name(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
SMILESCC(=O)SCCC(O)C(O)c1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H17FO5S/c1-9(17)22-7-6-13(18)15(21)11-2-4-12(16)10(8-11)3-5-14(19)20/h2-5,8,13,15,18,21H,6-7H2,1H3,(H,19,20)/b5-3+
InChIKeyKXWKIVARQXULQE-HWKANZROSA-N
XLogP1.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171876835
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(3-fluoro-4-nitrophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876324
S-[4-(2-chloro-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876112
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid (CID 171876740) is (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid is CC(=O)SCCC(O)C(O)c1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is KXWKIVARQXULQE-HWKANZROSA-N. The full InChI is InChI=1S/C15H17FO5S/c1-9(17)22-7-6-13(18)15(21)11-2-4-12(16)10(8-11)3-5-14(19)20/h2-5,8,13,15,18,21H,6-7H2,1H3,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 328.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 171876740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).