3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C13H11FN2O2S — CID 55053017

IUPAC3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccc(C#CCO)cc2F)o1
InChIInChI=1S/C13H11FN2O2S/c1-9-15-16-13(18-9)19-8-11-5-4-10(3-2-6-17)7-12(11)14/h4-5,7,17H,6,8H2,1H3
InChIKeyKOTLADURZWHIII-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.15
Rot. Bonds3

About 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 55053017) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID55053017
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccc(C#CCO)cc2F)o1
InChIInChI=1S/C13H11FN2O2S/c1-9-15-16-13(18-9)19-8-11-5-4-10(3-2-6-17)7-12(11)14/h4-5,7,17H,6,8H2,1H3
InChIKeyKOTLADURZWHIII-UHFFFAOYSA-N
XLogP2.15
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 55053017) is 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cc1nnc(SCc2ccc(C#CCO)cc2F)o1.
What is the InChIKey of 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is KOTLADURZWHIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-9-15-16-13(18-9)19-8-11-5-4-10(3-2-6-17)7-12(11)14/h4-5,7,17H,6,8H2,1H3.
What are the key properties of 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 278.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55053017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).