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

C13H12N2O2S — CID 62253113

IUPAC3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccccc2C#CCO)o1
InChIInChI=1S/C13H12N2O2S/c1-10-14-15-13(17-10)18-9-12-6-3-2-5-11(12)7-4-8-16/h2-3,5-6,16H,8-9H2,1H3
InChIKeyXTPXSQNUTFCCSH-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.01
Rot. Bonds3

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

3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 62253113) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID62253113
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccccc2C#CCO)o1
InChIInChI=1S/C13H12N2O2S/c1-10-14-15-13(17-10)18-9-12-6-3-2-5-11(12)7-4-8-16/h2-3,5-6,16H,8-9H2,1H3
InChIKeyXTPXSQNUTFCCSH-UHFFFAOYSA-N
XLogP2.01
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.01
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-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 62253113) is 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cc1nnc(SCc2ccccc2C#CCO)o1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is XTPXSQNUTFCCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-10-14-15-13(17-10)18-9-12-6-3-2-5-11(12)7-4-8-16/h2-3,5-6,16H,8-9H2,1H3.
What are the key properties of 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 260.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).