S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate

C13H13F2NO3S — CID 171876306

IUPACS-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(F)c(F)cc1C#N
InChIInChI=1S/C13H13F2NO3S/c1-7(17)20-3-2-12(18)13(19)9-5-11(15)10(14)4-8(9)6-16/h4-5,12-13,18-19H,2-3H2,1H3
InChIKeyYUNYHAIZNDDFCU-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.90
Rot. Bonds5

About S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876306) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876306
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC NameS-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(F)c(F)cc1C#N
InChIInChI=1S/C13H13F2NO3S/c1-7(17)20-3-2-12(18)13(19)9-5-11(15)10(14)4-8(9)6-16/h4-5,12-13,18-19H,2-3H2,1H3
InChIKeyYUNYHAIZNDDFCU-UHFFFAOYSA-N
XLogP1.90
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.90
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-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876306) is S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(F)c(F)cc1C#N.
What is the InChIKey of S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is YUNYHAIZNDDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-7(17)20-3-2-12(18)13(19)9-5-11(15)10(14)4-8(9)6-16/h4-5,12-13,18-19H,2-3H2,1H3.
What are the key properties of S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 301.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).