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

C12H14ClFO3S — CID 170821779

IUPACS-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-6-3-9(13)8(4-10(6)14)12(17)11(16)5-18-7(2)15/h3-4,11-12,16-17H,5H2,1-2H3
InChIKeyGDNUSVMKSGWUOV-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.46
Rot. Bonds4

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

S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821779) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821779
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC NameS-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H14ClFO3S/c1-6-3-9(13)8(4-10(6)14)12(17)11(16)5-18-7(2)15/h3-4,11-12,16-17H,5H2,1-2H3
InChIKeyGDNUSVMKSGWUOV-UHFFFAOYSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.46
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-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(6-fluoro-4-methyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821649
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
S-[3-[2-chloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170823080
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 116830259
S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821779) is S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(F)c(C)cc1Cl.
What is the InChIKey of S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is GDNUSVMKSGWUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-6-3-9(13)8(4-10(6)14)12(17)11(16)5-18-7(2)15/h3-4,11-12,16-17H,5H2,1-2H3.
What are the key properties of S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 292.76 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).