3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol

C15H19FO2S — CID 79709928

IUPAC3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H19FO2S/c1-12(9-18)10-19-11-14-6-13(4-2-3-5-17)7-15(16)8-14/h6-8,12,17-18H,3,5,9-11H2,1H3
InChIKeySMKQTVPWTOAYJI-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.42
Rot. Bonds6

About 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol

3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 79709928) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
PubChem CID79709928
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCC(CO)CSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H19FO2S/c1-12(9-18)10-19-11-14-6-13(4-2-3-5-17)7-15(16)8-14/h6-8,12,17-18H,3,5,9-11H2,1H3
InChIKeySMKQTVPWTOAYJI-UHFFFAOYSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.42
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-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754546
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
CID 79710135
4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 79700020
4-[3-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79710682
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
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
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
4-[3-[(3-bromophenyl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79700478
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol (CID 79709928) is 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol is CC(CO)CSCc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is SMKQTVPWTOAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-12(9-18)10-19-11-14-6-13(4-2-3-5-17)7-15(16)8-14/h6-8,12,17-18H,3,5,9-11H2,1H3.
What are the key properties of 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol?
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 282.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 79709928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).