ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile

C14H18N2OS — CID 143097394

IUPACethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
SMILESCC.CS.Cc1ccc2c(=O)c(C#N)c[nH]c2c1
InChIInChI=1S/C11H8N2O.C2H6.CH4S/c1-7-2-3-9-10(4-7)13-6-8(5-12)11(9)14;2*1-2/h2-4,6H,1H3,(H,13,14);1-2H3;2H,1H3
InChIKeyAXPZPGHXLPSJHL-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.28
Rot. Bonds

About ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile

ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 143097394) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Nameethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID143097394
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Nameethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile
SMILESCC.CS.Cc1ccc2c(=O)c(C#N)c[nH]c2c1
InChIInChI=1S/C11H8N2O.C2H6.CH4S/c1-7-2-3-9-10(4-7)13-6-8(5-12)11(9)14;2*1-2/h2-4,6H,1H3,(H,13,14);1-2H3;2H,1H3
InChIKeyAXPZPGHXLPSJHL-UHFFFAOYSA-N
XLogP3.28
TPSA56.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile (CID 143097394) is ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile is CC.CS.Cc1ccc2c(=O)c(C#N)c[nH]c2c1.
What is the InChIKey of ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is AXPZPGHXLPSJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O.C2H6.CH4S/c1-7-2-3-9-10(4-7)13-6-8(5-12)11(9)14;2*1-2/h2-4,6H,1H3,(H,13,14);1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile?
ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 3.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;7-methyl-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 143097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).