[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol

C14H14FNO2S — CID 68879163

IUPAC[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol
SMILESNc1cccc(CO)c1Sc1ccc(F)cc1CO
InChIInChI=1S/C14H14FNO2S/c15-11-4-5-13(10(6-11)8-18)19-14-9(7-17)2-1-3-12(14)16/h1-6,17-18H,7-8,16H2
InChIKeyUCTGWXZXDRIFTF-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.54
Rot. Bonds4

About [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol

[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol (PubChem CID 68879163) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol
PubChem CID68879163
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol
SMILESNc1cccc(CO)c1Sc1ccc(F)cc1CO
InChIInChI=1S/C14H14FNO2S/c15-11-4-5-13(10(6-11)8-18)19-14-9(7-17)2-1-3-12(14)16/h1-6,17-18H,7-8,16H2
InChIKeyUCTGWXZXDRIFTF-UHFFFAOYSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol?
The IUPAC name of [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol (CID 68879163) is [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol is Nc1cccc(CO)c1Sc1ccc(F)cc1CO.
What is the InChIKey of [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol?
The InChIKey is UCTGWXZXDRIFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c15-11-4-5-13(10(6-11)8-18)19-14-9(7-17)2-1-3-12(14)16/h1-6,17-18H,7-8,16H2.
What are the key properties of [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol?
[3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol has a molecular weight of 279.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 68879163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).