2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole

C16H14N2OS2 — CID 3322419

IUPAC2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-18-17-15(19-16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)21-13/h3-6,9H,2,7-8H2,1H3
InChIKeyXCMCBLPMYHRNHQ-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.68
Rot. Bonds3

About 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole

2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole (PubChem CID 3322419) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole
PubChem CID3322419
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole
SMILESCCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIInChI=1S/C16H14N2OS2/c1-2-20-16-18-17-15(19-16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)21-13/h3-6,9H,2,7-8H2,1H3
InChIKeyXCMCBLPMYHRNHQ-UHFFFAOYSA-N
XLogP4.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole (CID 3322419) is 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole is CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1.
What is the InChIKey of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole?
The InChIKey is XCMCBLPMYHRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-2-20-16-18-17-15(19-16)13-9-11-8-7-10-5-3-4-6-12(10)14(11)21-13/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole?
2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole has a molecular weight of 314.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-ethylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 3322419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).