S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate

C14H16FNO3S — CID 171876297

IUPACS-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(CC#N)cc1F
InChIInChI=1S/C14H16FNO3S/c1-9(17)20-7-5-13(18)14(19)11-3-2-10(4-6-16)8-12(11)15/h2-3,8,13-14,18-19H,4-5,7H2,1H3
InChIKeyKKCXPLKTXCUNLV-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.96
Rot. Bonds6

About S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate

S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876297) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876297
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC NameS-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(CC#N)cc1F
InChIInChI=1S/C14H16FNO3S/c1-9(17)20-7-5-13(18)14(19)11-3-2-10(4-6-16)8-12(11)15/h2-3,8,13-14,18-19H,4-5,7H2,1H3
InChIKeyKKCXPLKTXCUNLV-UHFFFAOYSA-N
XLogP1.96
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822347
2-[4-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluorophenyl]acetonitrile
CID 170820289
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875789
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate (CID 171876297) is S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(CC#N)cc1F.
What is the InChIKey of S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is KKCXPLKTXCUNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-9(17)20-7-5-13(18)14(19)11-3-2-10(4-6-16)8-12(11)15/h2-3,8,13-14,18-19H,4-5,7H2,1H3.
What are the key properties of S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate?
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 297.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).