2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile

C13H15NOS2 — CID 107749233

IUPAC2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(SC2CCOC2C)c1C#N
InChIInChI=1S/C13H15NOS2/c1-9-11(6-7-15-9)17-13-5-3-4-12(16-2)10(13)8-14/h3-5,9,11H,6-7H2,1-2H3
InChIKeyBDMNCEKHVKNRTH-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.55
Rot. Bonds3

About 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile

2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile (PubChem CID 107749233) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
PubChem CID107749233
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Name2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(SC2CCOC2C)c1C#N
InChIInChI=1S/C13H15NOS2/c1-9-11(6-7-15-9)17-13-5-3-4-12(16-2)10(13)8-14/h3-5,9,11H,6-7H2,1-2H3
InChIKeyBDMNCEKHVKNRTH-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile (CID 107749233) is 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile is CSc1cccc(SC2CCOC2C)c1C#N.
What is the InChIKey of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile?
The InChIKey is BDMNCEKHVKNRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c1-9-11(6-7-15-9)17-13-5-3-4-12(16-2)10(13)8-14/h3-5,9,11H,6-7H2,1-2H3.
What are the key properties of 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile?
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 107749233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).