S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H13FO4S — CID 170821846

IUPACS-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(C=O)c1F
InChIInChI=1S/C12H13FO4S/c1-7(15)18-6-10(16)12(17)9-4-2-3-8(5-14)11(9)13/h2-5,10,12,16-17H,6H2,1H3
InChIKeyYJZDSRCKPAUVAY-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.31
Rot. Bonds5

About S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821846) has the molecular formula C12H13FO4S and a molecular weight of 272.30 g/mol. Its IUPAC name is S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821846
Molecular FormulaC12H13FO4S
Molecular Weight272.30 g/mol
Exact Mass272.05
IUPAC NameS-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cccc(C=O)c1F
InChIInChI=1S/C12H13FO4S/c1-7(15)18-6-10(16)12(17)9-4-2-3-8(5-14)11(9)13/h2-5,10,12,16-17H,6H2,1H3
InChIKeyYJZDSRCKPAUVAY-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
CID 170821756
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
S-[3-(2-bromo-3-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823231
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
tert-butyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884753
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821846) is S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1cccc(C=O)c1F.
What is the InChIKey of S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is YJZDSRCKPAUVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4S/c1-7(15)18-6-10(16)12(17)9-4-2-3-8(5-14)11(9)13/h2-5,10,12,16-17H,6H2,1H3.
What are the key properties of S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 272.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).