3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol

C15H12F5NO2S — CID 168594736

IUPAC3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F5NO2S/c16-10-11(17)13(19)15(14(20)12(10)18)24-9-3-1-7(2-4-9)21-5-8(23)6-22/h1-4,8,21-23H,5-6H2
InChIKeyFGTIEJLWCNYQEE-UHFFFAOYSA-N
MW365.32 g/mol
LogP3.30
Rot. Bonds6

About 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol

3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol (PubChem CID 168594736) has the molecular formula C15H12F5NO2S and a molecular weight of 365.32 g/mol. Its IUPAC name is 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
PubChem CID168594736
Molecular FormulaC15H12F5NO2S
Molecular Weight365.32 g/mol
Exact Mass365.05
IUPAC Name3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H12F5NO2S/c16-10-11(17)13(19)15(14(20)12(10)18)24-9-3-1-7(2-4-9)21-5-8(23)6-22/h1-4,8,21-23H,5-6H2
InChIKeyFGTIEJLWCNYQEE-UHFFFAOYSA-N
XLogP3.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
CID 168594855
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
5-(2,3-dihydroxypropylamino)-2-phenylsulfanylbenzoic acid
CID 168594404
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol?
The IUPAC name of 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol (CID 168594736) is 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol is OCC(O)CNc1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol?
The InChIKey is FGTIEJLWCNYQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO2S/c16-10-11(17)13(19)15(14(20)12(10)18)24-9-3-1-7(2-4-9)21-5-8(23)6-22/h1-4,8,21-23H,5-6H2.
What are the key properties of 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol?
3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol has a molecular weight of 365.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]propane-1,2-diol is sourced from PubChem (CID 168594736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).