4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol

C16H21FOS — CID 107754546

IUPAC4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCC(C)CSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FOS/c1-3-13(2)11-19-12-15-8-14(6-4-5-7-18)9-16(17)10-15/h8-10,13,18H,3,5,7,11-12H2,1-2H3
InChIKeyRAEDUTBLSDKWJL-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.84
Rot. Bonds6

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

4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 107754546) has the molecular formula C16H21FOS and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID107754546
Molecular FormulaC16H21FOS
Molecular Weight280.41 g/mol
Exact Mass280.13
IUPAC Name4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCC(C)CSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C16H21FOS/c1-3-13(2)11-19-12-15-8-14(6-4-5-7-18)9-16(17)10-15/h8-10,13,18H,3,5,7,11-12H2,1-2H3
InChIKeyRAEDUTBLSDKWJL-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
CID 79709928
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
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-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
4-[3-fluoro-5-(1H-imidazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107781498

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 107754546) is 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol is CCC(C)CSCc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is RAEDUTBLSDKWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FOS/c1-3-13(2)11-19-12-15-8-14(6-4-5-7-18)9-16(17)10-15/h8-10,13,18H,3,5,7,11-12H2,1-2H3.
What are the key properties of 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 280.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 107754546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).