2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole

C9H10N2OS — CID 89299680

IUPAC2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C2=CCCC=C2)o1
InChIInChI=1S/C9H10N2OS/c1-13-9-11-10-8(12-9)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
InChIKeyIRJYHQYBRQGHKI-UHFFFAOYSA-N
MW194.26 g/mol
LogP2.52
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole

2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 89299680) has the molecular formula C9H10N2OS and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID89299680
Molecular FormulaC9H10N2OS
Molecular Weight194.26 g/mol
Exact Mass194.05
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(C2=CCCC=C2)o1
InChIInChI=1S/C9H10N2OS/c1-13-9-11-10-8(12-9)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3
InChIKeyIRJYHQYBRQGHKI-UHFFFAOYSA-N
XLogP2.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole (CID 89299680) is 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(C2=CCCC=C2)o1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is IRJYHQYBRQGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS/c1-13-9-11-10-8(12-9)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole?
2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 194.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 89299680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).