4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol

C14H17FOS — CID 54974717

IUPAC4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCSCc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H17FOS/c1-2-9-17-11-13-7-6-12(10-14(13)15)5-3-4-8-16/h6-7,10,16H,2,4,8-9,11H2,1H3
InChIKeyAIKLWMMRTDVNIJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.20
Rot. Bonds5

About 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 54974717) has the molecular formula C14H17FOS and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID54974717
Molecular FormulaC14H17FOS
Molecular Weight252.35 g/mol
Exact Mass252.10
IUPAC Name4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCSCc1ccc(C#CCCO)cc1F
InChIInChI=1S/C14H17FOS/c1-2-9-17-11-13-7-6-12(10-14(13)15)5-3-4-8-16/h6-7,10,16H,2,4,8-9,11H2,1H3
InChIKeyAIKLWMMRTDVNIJ-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969597
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974433
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60803011
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
1-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-propylurea
CID 54923015
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
4-[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]but-3-yn-1-ol
CID 62383213
N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-3-methylsulfanylpropanamide
CID 60804946
N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817532

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 54974717) is 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol is CCCSCc1ccc(C#CCCO)cc1F.
What is the InChIKey of 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is AIKLWMMRTDVNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FOS/c1-2-9-17-11-13-7-6-12(10-14(13)15)5-3-4-8-16/h6-7,10,16H,2,4,8-9,11H2,1H3.
What are the key properties of 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 252.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54974717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).