2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

C12H16N2OS — CID 142513509

IUPAC2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCSc1nnc(C2=CCC(C(C)C)C=C2)o1
InChIInChI=1S/C12H16N2OS/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(15-11)16-3/h4,6-9H,5H2,1-3H3
InChIKeyQEITVZGBHDTQGV-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.41
Rot. Bonds3

About 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (PubChem CID 142513509) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
PubChem CID142513509
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCSc1nnc(C2=CCC(C(C)C)C=C2)o1
InChIInChI=1S/C12H16N2OS/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(15-11)16-3/h4,6-9H,5H2,1-3H3
InChIKeyQEITVZGBHDTQGV-UHFFFAOYSA-N
XLogP3.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (CID 142513509) is 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is CSc1nnc(C2=CCC(C(C)C)C=C2)o1.
What is the InChIKey of 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The InChIKey is QEITVZGBHDTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8(2)9-4-6-10(7-5-9)11-13-14-12(15-11)16-3/h4,6-9H,5H2,1-3H3.
What are the key properties of 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole has a molecular weight of 236.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 142513509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).