4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol

C15H16N2O3S — CID 62255450

IUPAC4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol
SMILESCc1nnc(SCCOc2ccc(C#CCCO)cc2)o1
InChIInChI=1S/C15H16N2O3S/c1-12-16-17-15(20-12)21-11-10-19-14-7-5-13(6-8-14)4-2-3-9-18/h5-8,18H,3,9-11H2,1H3
InChIKeyXASVJTXCSHDYMZ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.28
Rot. Bonds6

About 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol

4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol (PubChem CID 62255450) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol
PubChem CID62255450
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol
SMILESCc1nnc(SCCOc2ccc(C#CCCO)cc2)o1
InChIInChI=1S/C15H16N2O3S/c1-12-16-17-15(20-12)21-11-10-19-14-7-5-13(6-8-14)4-2-3-9-18/h5-8,18H,3,9-11H2,1H3
InChIKeyXASVJTXCSHDYMZ-UHFFFAOYSA-N
XLogP2.28
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol (CID 62255450) is 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol is Cc1nnc(SCCOc2ccc(C#CCCO)cc2)o1.
What is the InChIKey of 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol?
The InChIKey is XASVJTXCSHDYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-12-16-17-15(20-12)21-11-10-19-14-7-5-13(6-8-14)4-2-3-9-18/h5-8,18H,3,9-11H2,1H3.
What are the key properties of 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol?
4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol has a molecular weight of 304.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62255450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).