2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

C12H16N2O2S — CID 143317667

IUPAC2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(/C=C\C(OC)=C(C)C)c1nnc(SC)o1
InChIInChI=1S/C12H16N2O2S/c1-8(2)10(15-4)7-6-9(3)11-13-14-12(16-11)17-5/h6-7H,3H2,1-2,4-5H3/b7-6-
InChIKeyYDBSGDHVGJSNNI-SREVYHEPSA-N
MW252.34 g/mol
LogP3.30
Rot. Bonds5

About 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 143317667) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID143317667
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(/C=C\C(OC)=C(C)C)c1nnc(SC)o1
InChIInChI=1S/C12H16N2O2S/c1-8(2)10(15-4)7-6-9(3)11-13-14-12(16-11)17-5/h6-7H,3H2,1-2,4-5H3/b7-6-
InChIKeyYDBSGDHVGJSNNI-SREVYHEPSA-N
XLogP3.30
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 143317667) is 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is C=C(/C=C\C(OC)=C(C)C)c1nnc(SC)o1.
What is the InChIKey of 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is YDBSGDHVGJSNNI-SREVYHEPSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(2)10(15-4)7-6-9(3)11-13-14-12(16-11)17-5/h6-7H,3H2,1-2,4-5H3/b7-6-.
What are the key properties of 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 252.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-methoxy-6-methylhepta-1,3,5-trien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 143317667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).