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

C14H17FO4S — CID 171876210

IUPACS-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(C(C)=O)c1F
InChIInChI=1S/C14H17FO4S/c1-8(16)10-4-3-5-11(13(10)15)14(19)12(18)6-7-20-9(2)17/h3-5,12,14,18-19H,6-7H2,1-2H3
InChIKeyBQTAFNJBDHPKMH-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.09
Rot. Bonds6

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

S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876210) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876210
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC NameS-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cccc(C(C)=O)c1F
InChIInChI=1S/C14H17FO4S/c1-8(16)10-4-3-5-11(13(10)15)14(19)12(18)6-7-20-9(2)17/h3-5,12,14,18-19H,6-7H2,1-2H3
InChIKeyBQTAFNJBDHPKMH-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.09
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

1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876210) is S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cccc(C(C)=O)c1F.
What is the InChIKey of S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is BQTAFNJBDHPKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c1-8(16)10-4-3-5-11(13(10)15)14(19)12(18)6-7-20-9(2)17/h3-5,12,14,18-19H,6-7H2,1-2H3.
What are the key properties of S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 300.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).