(6-propan-2-ylquinoxalin-2-yl)methanethiol

C12H14N2S — CID 142320189

IUPAC(6-propan-2-ylquinoxalin-2-yl)methanethiol
SMILESCC(C)c1ccc2nc(CS)cnc2c1
InChIInChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)13-6-10(7-15)14-11/h3-6,8,15H,7H2,1-2H3
InChIKeyPRGNYYZOLKDAKZ-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.18
Rot. Bonds2

About (6-propan-2-ylquinoxalin-2-yl)methanethiol

(6-propan-2-ylquinoxalin-2-yl)methanethiol (PubChem CID 142320189) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (6-propan-2-ylquinoxalin-2-yl)methanethiol.

Molecular Properties

Compound Name(6-propan-2-ylquinoxalin-2-yl)methanethiol
PubChem CID142320189
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name(6-propan-2-ylquinoxalin-2-yl)methanethiol
SMILESCC(C)c1ccc2nc(CS)cnc2c1
InChIInChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)13-6-10(7-15)14-11/h3-6,8,15H,7H2,1-2H3
InChIKeyPRGNYYZOLKDAKZ-UHFFFAOYSA-N
XLogP3.18
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,8-di(propan-2-yl)phenazine
CID 70800003
7-propan-2-yl-2-(2-quinolin-6-ylpropyl)quinoxaline
CID 155582284
3-(bromomethyl)-6-propan-2-ylquinoline
CID 95733004
2-bromo-8-propan-2-ylphenazine
CID 119028481
1-(2-aminoquinoxalin-6-yl)ethanol
CID 117281448
3,4-dichloro-6-propan-2-ylquinoline
CID 114759774
2-quinoxalin-6-ylpropane-1-thiol
CID 170117994
7-propan-2-yl-3-(trifluoromethyl)quinoline
CID 59352046
3-(2-aminoquinoxalin-6-yl)butanal
CID 117306806
3-(2-fluoroethoxy)-6-propan-2-ylquinoline
CID 153470285
6-propan-2-ylquinoline-3-carboxylic acid
CID 82113674
2-tert-butyl-6-(3-methylbutan-2-yl)quinoxaline
CID 134415139

Frequently Asked Questions

What is the IUPAC name of (6-propan-2-ylquinoxalin-2-yl)methanethiol?
The IUPAC name of (6-propan-2-ylquinoxalin-2-yl)methanethiol (CID 142320189) is (6-propan-2-ylquinoxalin-2-yl)methanethiol.
What is the SMILES notation for (6-propan-2-ylquinoxalin-2-yl)methanethiol?
The canonical SMILES for (6-propan-2-ylquinoxalin-2-yl)methanethiol is CC(C)c1ccc2nc(CS)cnc2c1.
What is the InChIKey of (6-propan-2-ylquinoxalin-2-yl)methanethiol?
The InChIKey is PRGNYYZOLKDAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8(2)9-3-4-11-12(5-9)13-6-10(7-15)14-11/h3-6,8,15H,7H2,1-2H3.
What are the key properties of (6-propan-2-ylquinoxalin-2-yl)methanethiol?
(6-propan-2-ylquinoxalin-2-yl)methanethiol has a molecular weight of 218.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-propan-2-ylquinoxalin-2-yl)methanethiol is sourced from PubChem (CID 142320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).