2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine

C18H22Cl2N2S — CID 22248970

IUPAC2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1SC(C)CC
InChIInChI=1S/C18H22Cl2N2S/c1-5-11(4)23-18-16(7-3)21-17(15(6-2)22-18)13-9-8-12(19)10-14(13)20/h8-11H,5-7H2,1-4H3
InChIKeyWBPRGCQXFLDPKA-UHFFFAOYSA-N
MW369.36 g/mol
LogP6.47
Rot. Bonds6

About 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine

2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine (PubChem CID 22248970) has the molecular formula C18H22Cl2N2S and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine
PubChem CID22248970
Molecular FormulaC18H22Cl2N2S
Molecular Weight369.36 g/mol
Exact Mass368.09
IUPAC Name2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine
SMILESCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1SC(C)CC
InChIInChI=1S/C18H22Cl2N2S/c1-5-11(4)23-18-16(7-3)21-17(15(6-2)22-18)13-9-8-12(19)10-14(13)20/h8-11H,5-7H2,1-4H3
InChIKeyWBPRGCQXFLDPKA-UHFFFAOYSA-N
XLogP6.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.36
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-Dichlorophenyl)-3,6-diethyl-5-(2-ethylbutyl)pyrazine
CID 53309402
2-[(2-Chlorobenzyl)sulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 755835
Nicotinonitrile, 5-chloro-2-(4-chlorobenzylsulfanyl)-4,6-dimethyl-
CID 714283
2-[(2,4-Dichlorophenyl)methylthio]-4,6-diphenylpyridine-3-carbonitrile
CID 3133258
3-[(2,4-Dichlorophenyl)methylsulfanyl]-1-ethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 1632339
2-(4-Chlorophenyl)-5-ethylsulfanyl-6-propan-2-yl-3-(trifluoromethyl)pyridine
CID 145375519
5-Chloro-2-(2-chloro-benzylsulfanyl)-4,6-dimethyl-nicotinonitrile
CID 580675
2-[(4-Chlorobenzyl)sulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 1896574
Pyridine, 2-(2,4-dichlorophenyl)-4-methylthio-6-phenyl-
CID 178344
2-[(2,6-Dichlorobenzyl)sulfanyl]-6-(4-methylphenyl)nicotinonitrile
CID 4133338
2-(4-Chlorophenyl)-6-(2,6-dichlorophenyl)-4-methylsulfanylpyridine
CID 10134408
5-[(4-Chlorophenyl)methylsulfanyl]-6-phenylpyrazine-2,3-dicarbonitrile
CID 20452501

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine?
The IUPAC name of 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine (CID 22248970) is 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine is CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1SC(C)CC.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine?
The InChIKey is WBPRGCQXFLDPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2S/c1-5-11(4)23-18-16(7-3)21-17(15(6-2)22-18)13-9-8-12(19)10-14(13)20/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine?
2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine has a molecular weight of 369.36 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-(2,4-dichlorophenyl)-3,6-diethylpyrazine is sourced from PubChem (CID 22248970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).