2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline

C13H15NS — CID 134871671

IUPAC2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline
SMILESCSC1=CC(=C(C)C)C2C=CC=CC2=N1
InChIInChI=1S/C13H15NS/c1-9(2)11-8-13(15-3)14-12-7-5-4-6-10(11)12/h4-8,10H,1-3H3
InChIKeyCRKACUOLTVVVHL-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.72
Rot. Bonds1

About 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline

2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline (PubChem CID 134871671) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline.

Molecular Properties

Compound Name2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline
PubChem CID134871671
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline
SMILESCSC1=CC(=C(C)C)C2C=CC=CC2=N1
InChIInChI=1S/C13H15NS/c1-9(2)11-8-13(15-3)14-12-7-5-4-6-10(11)12/h4-8,10H,1-3H3
InChIKeyCRKACUOLTVVVHL-UHFFFAOYSA-N
XLogP3.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline 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-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline?
The IUPAC name of 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline (CID 134871671) is 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline.
What is the SMILES notation for 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline?
The canonical SMILES for 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline is CSC1=CC(=C(C)C)C2C=CC=CC2=N1.
What is the InChIKey of 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline?
The InChIKey is CRKACUOLTVVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-9(2)11-8-13(15-3)14-12-7-5-4-6-10(11)12/h4-8,10H,1-3H3.
What are the key properties of 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline?
2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline has a molecular weight of 217.34 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-propan-2-ylidene-4aH-quinoline is sourced from PubChem (CID 134871671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).