4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol

C14H13FN2OS3 — CID 115383357

IUPAC4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESCSc1nnc(SCc2cc(F)cc(C#CCCO)c2)s1
InChIInChI=1S/C14H13FN2OS3/c1-19-13-16-17-14(21-13)20-9-11-6-10(4-2-3-5-18)7-12(15)8-11/h6-8,18H,3,5,9H2,1H3
InChIKeyIRGJESIJBHASTG-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.43
Rot. Bonds5

About 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol (PubChem CID 115383357) has the molecular formula C14H13FN2OS3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
PubChem CID115383357
Molecular FormulaC14H13FN2OS3
Molecular Weight340.47 g/mol
Exact Mass340.02
IUPAC Name4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESCSc1nnc(SCc2cc(F)cc(C#CCCO)c2)s1
InChIInChI=1S/C14H13FN2OS3/c1-19-13-16-17-14(21-13)20-9-11-6-10(4-2-3-5-18)7-12(15)8-11/h6-8,18H,3,5,9H2,1H3
InChIKeyIRGJESIJBHASTG-UHFFFAOYSA-N
XLogP3.43
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol with MolForge

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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-(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-[(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-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754546
3-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 115383344
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
CID 79710135
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
4-[3-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79710682
4-[3-[(2,6-dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699204

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol (CID 115383357) is 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol is CSc1nnc(SCc2cc(F)cc(C#CCCO)c2)s1.
What is the InChIKey of 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
The InChIKey is IRGJESIJBHASTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS3/c1-19-13-16-17-14(21-13)20-9-11-6-10(4-2-3-5-18)7-12(15)8-11/h6-8,18H,3,5,9H2,1H3.
What are the key properties of 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol has a molecular weight of 340.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 115383357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).