4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

C14H13FN2OS — CID 107781498

IUPAC4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ncc[nH]2)c1
InChIInChI=1S/C14H13FN2OS/c15-13-8-11(3-1-2-6-18)7-12(9-13)10-19-14-16-4-5-17-14/h4-5,7-9,18H,2,6,10H2,(H,16,17)
InChIKeyJDZGNUDLHKVELO-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.58
Rot. Bonds4

About 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 107781498) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID107781498
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(CSc2ncc[nH]2)c1
InChIInChI=1S/C14H13FN2OS/c15-13-8-11(3-1-2-6-18)7-12(9-13)10-19-14-16-4-5-17-14/h4-5,7-9,18H,2,6,10H2,(H,16,17)
InChIKeyJDZGNUDLHKVELO-UHFFFAOYSA-N
XLogP2.58
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 79700020
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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 79710131
4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79700478
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
CID 79709928
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
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
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
CID 79710135
4-[3-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699195
4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698102

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 107781498) is 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(CSc2ncc[nH]2)c1.
What is the InChIKey of 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is JDZGNUDLHKVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-13-8-11(3-1-2-6-18)7-12(9-13)10-19-14-16-4-5-17-14/h4-5,7-9,18H,2,6,10H2,(H,16,17).
What are the key properties of 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 276.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).