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

C17H14F2OS — CID 79700020

IUPAC4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2
InChIKeyMGFFBMUQQKYFDN-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.99
Rot. Bonds4

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

4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol (PubChem CID 79700020) has the molecular formula C17H14F2OS and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
PubChem CID79700020
Molecular FormulaC17H14F2OS
Molecular Weight304.36 g/mol
Exact Mass304.07
IUPAC Name4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1
InChIInChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2
InChIKeyMGFFBMUQQKYFDN-UHFFFAOYSA-N
XLogP3.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]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

Related Compounds

4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79700478
4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107781498
4-[3-fluoro-5-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 79710513
4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 115383357
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
CID 79709928
4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754546
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
CID 79710135
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
CID 79709777

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol (CID 79700020) is 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(CSc2ccc(F)cc2)c1.
What is the InChIKey of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The InChIKey is MGFFBMUQQKYFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2OS/c18-15-4-6-17(7-5-15)21-12-14-9-13(3-1-2-8-20)10-16(19)11-14/h4-7,9-11,20H,2,8,12H2.
What are the key properties of 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol has a molecular weight of 304.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).