4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol

C17H14BrFOS — CID 79700478

IUPAC4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C17H14BrFOS/c18-15-5-3-6-17(11-15)21-12-14-8-13(4-1-2-7-20)9-16(19)10-14/h3,5-6,8-11,20H,2,7,12H2
InChIKeyXJLAXJIJZGTSKN-UHFFFAOYSA-N
MW365.27 g/mol
LogP4.61
Rot. Bonds4

About 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79700478) has the molecular formula C17H14BrFOS and a molecular weight of 365.27 g/mol. Its IUPAC name is 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79700478
Molecular FormulaC17H14BrFOS
Molecular Weight365.27 g/mol
Exact Mass363.99
IUPAC Name4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C17H14BrFOS/c18-15-5-3-6-17(11-15)21-12-14-8-13(4-1-2-7-20)9-16(19)10-14/h3,5-6,8-11,20H,2,7,12H2
InChIKeyXJLAXJIJZGTSKN-UHFFFAOYSA-N
XLogP4.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol 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 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79700478) is 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(CSc2cccc(Br)c2)c1.
What is the InChIKey of 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is XJLAXJIJZGTSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFOS/c18-15-5-3-6-17(11-15)21-12-14-8-13(4-1-2-7-20)9-16(19)10-14/h3,5-6,8-11,20H,2,7,12H2.
What are the key properties of 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 365.27 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79700478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).