S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate

C12H12F4O3S — CID 171876139

IUPACS-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4O3S/c1-5(17)20-3-2-8(18)12(19)9-10(15)6(13)4-7(14)11(9)16/h4,8,12,18-19H,2-3H2,1H3
InChIKeyNPQGEFVOVCJQMV-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.31
Rot. Bonds5

About S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate (PubChem CID 171876139) has the molecular formula C12H12F4O3S and a molecular weight of 312.28 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
PubChem CID171876139
Molecular FormulaC12H12F4O3S
Molecular Weight312.28 g/mol
Exact Mass312.04
IUPAC NameS-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4O3S/c1-5(17)20-3-2-8(18)12(19)9-10(15)6(13)4-7(14)11(9)16/h4,8,12,18-19H,2-3H2,1H3
InChIKeyNPQGEFVOVCJQMV-UHFFFAOYSA-N
XLogP2.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate (CID 171876139) is S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate?
The InChIKey is NPQGEFVOVCJQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3S/c1-5(17)20-3-2-8(18)12(19)9-10(15)6(13)4-7(14)11(9)16/h4,8,12,18-19H,2-3H2,1H3.
What are the key properties of S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate has a molecular weight of 312.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate is sourced from PubChem (CID 171876139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).