S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate

C12H14ClFO3S — CID 171875450

IUPACS-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-7(15)18-6-5-10(16)12(17)11-8(13)3-2-4-9(11)14/h2-4,10,12,16-17H,5-6H2,1H3
InChIKeyRATCEEBAWXEQTE-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.54
Rot. Bonds5

About S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875450) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875450
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC NameS-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-7(15)18-6-5-10(16)12(17)11-8(13)3-2-4-9(11)14/h2-4,10,12,16-17H,5-6H2,1H3
InChIKeyRATCEEBAWXEQTE-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
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-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[3-(2-amino-6-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821651
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-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875450) is S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(F)cccc1Cl.
What is the InChIKey of S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is RATCEEBAWXEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-7(15)18-6-5-10(16)12(17)11-8(13)3-2-4-9(11)14/h2-4,10,12,16-17H,5-6H2,1H3.
What are the key properties of S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 292.76 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).