2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

C11H14N2OS — CID 142363845

IUPAC2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(/C=C\C(=C)c1nnc(SC)o1)CC
InChIInChI=1S/C11H14N2OS/c1-5-8(2)6-7-9(3)10-12-13-11(14-10)15-4/h6-7H,2-3,5H2,1,4H3/b7-6-
InChIKeyXQOWOLAYBWFQOX-SREVYHEPSA-N
MW222.31 g/mol
LogP3.33
Rot. Bonds5

About 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole

2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 142363845) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID142363845
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESC=C(/C=C\C(=C)c1nnc(SC)o1)CC
InChIInChI=1S/C11H14N2OS/c1-5-8(2)6-7-9(3)10-12-13-11(14-10)15-4/h6-7H,2-3,5H2,1,4H3/b7-6-
InChIKeyXQOWOLAYBWFQOX-SREVYHEPSA-N
XLogP3.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 142363845) is 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is C=C(/C=C\C(=C)c1nnc(SC)o1)CC.
What is the InChIKey of 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is XQOWOLAYBWFQOX-SREVYHEPSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-5-8(2)6-7-9(3)10-12-13-11(14-10)15-4/h6-7H,2-3,5H2,1,4H3/b7-6-.
What are the key properties of 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 222.31 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 142363845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).