4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol

C11H8N2O2S — CID 3328536

IUPAC4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
SMILESC#CCSc1nnc(-c2ccc(O)cc2)o1
InChIInChI=1S/C11H8N2O2S/c1-2-7-16-11-13-12-10(15-11)8-3-5-9(14)6-4-8/h1,3-6,14H,7H2
InChIKeyIKMRSFJGBAQXLP-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.17
Rot. Bonds3

About 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol

4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol (PubChem CID 3328536) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol.

Molecular Properties

Compound Name4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
PubChem CID3328536
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol
SMILESC#CCSc1nnc(-c2ccc(O)cc2)o1
InChIInChI=1S/C11H8N2O2S/c1-2-7-16-11-13-12-10(15-11)8-3-5-9(14)6-4-8/h1,3-6,14H,7H2
InChIKeyIKMRSFJGBAQXLP-UHFFFAOYSA-N
XLogP2.17
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The IUPAC name of 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol (CID 3328536) is 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol.
What is the SMILES notation for 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The canonical SMILES for 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol is C#CCSc1nnc(-c2ccc(O)cc2)o1.
What is the InChIKey of 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
The InChIKey is IKMRSFJGBAQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c1-2-7-16-11-13-12-10(15-11)8-3-5-9(14)6-4-8/h1,3-6,14H,7H2.
What are the key properties of 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol?
4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol has a molecular weight of 232.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)phenol is sourced from PubChem (CID 3328536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).