2-(butylsulfanylmethyl)-3-methylquinoxaline

C14H18N2S — CID 112781266

IUPAC2-(butylsulfanylmethyl)-3-methylquinoxaline
SMILESCCCCSCc1nc2ccccc2nc1C
InChIInChI=1S/C14H18N2S/c1-3-4-9-17-10-14-11(2)15-12-7-5-6-8-13(12)16-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeySMIZEEYYYPZSHW-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.97
Rot. Bonds5

About 2-(butylsulfanylmethyl)-3-methylquinoxaline

2-(butylsulfanylmethyl)-3-methylquinoxaline (PubChem CID 112781266) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(butylsulfanylmethyl)-3-methylquinoxaline.

Molecular Properties

Compound Name2-(butylsulfanylmethyl)-3-methylquinoxaline
PubChem CID112781266
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-(butylsulfanylmethyl)-3-methylquinoxaline
SMILESCCCCSCc1nc2ccccc2nc1C
InChIInChI=1S/C14H18N2S/c1-3-4-9-17-10-14-11(2)15-12-7-5-6-8-13(12)16-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeySMIZEEYYYPZSHW-UHFFFAOYSA-N
XLogP3.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-methylpropylsulfanylmethyl)quinoxaline
CID 112779380
2,3-dibutylquinoxaline
CID 14641798
3-[(3-methylquinoxalin-2-yl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135445407
(3-methylquinoxalin-2-yl)methanamine
CID 69010105
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
2-(2-butoxyethylsulfanyl)-3-methylquinoxaline
CID 78903424
2-[(6-fluoroquinolin-8-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112819129
1-[4-butyl-5-[(3-methylquinoxalin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112776603
2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2079358
2-(butylsulfanylmethyl)-6-phenylpyridine
CID 59781949
N-[(3-methylquinoxalin-2-yl)methyl]butanamide
CID 110869650
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112795966

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfanylmethyl)-3-methylquinoxaline?
The IUPAC name of 2-(butylsulfanylmethyl)-3-methylquinoxaline (CID 112781266) is 2-(butylsulfanylmethyl)-3-methylquinoxaline.
What is the SMILES notation for 2-(butylsulfanylmethyl)-3-methylquinoxaline?
The canonical SMILES for 2-(butylsulfanylmethyl)-3-methylquinoxaline is CCCCSCc1nc2ccccc2nc1C.
What is the InChIKey of 2-(butylsulfanylmethyl)-3-methylquinoxaline?
The InChIKey is SMIZEEYYYPZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-4-9-17-10-14-11(2)15-12-7-5-6-8-13(12)16-14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(butylsulfanylmethyl)-3-methylquinoxaline?
2-(butylsulfanylmethyl)-3-methylquinoxaline has a molecular weight of 246.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfanylmethyl)-3-methylquinoxaline is sourced from PubChem (CID 112781266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).