1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile

C11H13N3S — CID 117031652

IUPAC1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NCCN2CCS
InChIInChI=1S/C11H13N3S/c12-8-9-1-2-11-10(7-9)13-3-4-14(11)5-6-15/h1-2,7,13,15H,3-6H2
InChIKeyQBRCQOSWMFRGMV-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.72
Rot. Bonds2

About 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile

1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile (PubChem CID 117031652) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
PubChem CID117031652
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)NCCN2CCS
InChIInChI=1S/C11H13N3S/c12-8-9-1-2-11-10(7-9)13-3-4-14(11)5-6-15/h1-2,7,13,15H,3-6H2
InChIKeyQBRCQOSWMFRGMV-UHFFFAOYSA-N
XLogP1.72
TPSA39.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
CID 117031643
1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031662
4-(3-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carbonitrile
CID 117031414
1-piperidin-4-yl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031626
1-cyclohexyl-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117007237
1-[3-(dimethylamino)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carbonitrile
CID 117007172
2-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylethanamine
CID 117031082
1-(cyanomethyl)-3,4-dihydro-2H-quinoxaline-6-carboxylic acid
CID 117031262
1-(2-hydroxyethyl)-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 117031491
1-butyl-2-oxo-3,4-dihydroquinoxaline-6-carbonitrile
CID 83644029
4-methyl-2-oxo-1-(2-sulfanylethyl)-3H-quinoxaline-6-carbonitrile
CID 117031575
4-[2-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)ethyl]morpholine
CID 117006917

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The IUPAC name of 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile (CID 117031652) is 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The canonical SMILES for 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile is N#Cc1ccc2c(c1)NCCN2CCS.
What is the InChIKey of 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
The InChIKey is QBRCQOSWMFRGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c12-8-9-1-2-11-10(7-9)13-3-4-14(11)5-6-15/h1-2,7,13,15H,3-6H2.
What are the key properties of 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile?
1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile has a molecular weight of 219.31 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylethyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117031652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).