methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate

C15H17FO3S — CID 79710135

IUPACmethyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H17FO3S/c1-19-15(18)5-7-20-11-13-8-12(4-2-3-6-17)9-14(16)10-13/h8-10,17H,3,5-7,11H2,1H3
InChIKeyAIFQUTWXLMSFQA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate

methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate (PubChem CID 79710135) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
PubChem CID79710135
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H17FO3S/c1-19-15(18)5-7-20-11-13-8-12(4-2-3-6-17)9-14(16)10-13/h8-10,17H,3,5-7,11H2,1H3
InChIKeyAIFQUTWXLMSFQA-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate 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

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-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 79700020
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 115383357
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
4-[3-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699195
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-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate (CID 79710135) is methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate?
The InChIKey is AIFQUTWXLMSFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-19-15(18)5-7-20-11-13-8-12(4-2-3-6-17)9-14(16)10-13/h8-10,17H,3,5-7,11H2,1H3.
What are the key properties of methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate has a molecular weight of 296.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 79710135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).