2-ethylsulfanyl-6-methylquinoline-3-carbonitrile

C13H12N2S — CID 865551

IUPAC2-ethylsulfanyl-6-methylquinoline-3-carbonitrile
SMILESCCSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C13H12N2S/c1-3-16-13-11(8-14)7-10-6-9(2)4-5-12(10)15-13/h4-7H,3H2,1-2H3
InChIKeySXBKKLXEZAPRAG-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.53
Rot. Bonds2

About 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile

2-ethylsulfanyl-6-methylquinoline-3-carbonitrile (PubChem CID 865551) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-methylquinoline-3-carbonitrile
PubChem CID865551
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-ethylsulfanyl-6-methylquinoline-3-carbonitrile
SMILESCCSc1nc2ccc(C)cc2cc1C#N
InChIInChI=1S/C13H12N2S/c1-3-16-13-11(8-14)7-10-6-9(2)4-5-12(10)15-13/h4-7H,3H2,1-2H3
InChIKeySXBKKLXEZAPRAG-UHFFFAOYSA-N
XLogP3.53
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile (CID 865551) is 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile is CCSc1nc2ccc(C)cc2cc1C#N.
What is the InChIKey of 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile?
The InChIKey is SXBKKLXEZAPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-3-16-13-11(8-14)7-10-6-9(2)4-5-12(10)15-13/h4-7H,3H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile?
2-ethylsulfanyl-6-methylquinoline-3-carbonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 865551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).