S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

C13H16ClFO3S — CID 171875732

IUPACS-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H16ClFO3S/c1-7-5-9(11(15)6-10(7)14)13(18)12(17)3-4-19-8(2)16/h5-6,12-13,17-18H,3-4H2,1-2H3
InChIKeyLSXKKIBCQTWQHL-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.85
Rot. Bonds5

About S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875732) has the molecular formula C13H16ClFO3S and a molecular weight of 306.79 g/mol. Its IUPAC name is S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875732
Molecular FormulaC13H16ClFO3S
Molecular Weight306.79 g/mol
Exact Mass306.05
IUPAC NameS-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H16ClFO3S/c1-7-5-9(11(15)6-10(7)14)13(18)12(17)3-4-19-8(2)16/h5-6,12-13,17-18H,3-4H2,1-2H3
InChIKeyLSXKKIBCQTWQHL-UHFFFAOYSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.85
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-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875789
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
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
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875732) is S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(C)c(Cl)cc1F.
What is the InChIKey of S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is LSXKKIBCQTWQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3S/c1-7-5-9(11(15)6-10(7)14)13(18)12(17)3-4-19-8(2)16/h5-6,12-13,17-18H,3-4H2,1-2H3.
What are the key properties of S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 306.79 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).