1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone

C12H18N2O3S — CID 113404096

IUPAC1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1cnc(C(=O)CSCC(C)C)c(OC)n1
InChIInChI=1S/C12H18N2O3S/c1-8(2)6-18-7-9(15)11-12(17-4)14-10(16-3)5-13-11/h5,8H,6-7H2,1-4H3
InChIKeyULBKVGWSGMWHPD-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.07
Rot. Bonds7

About 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone

1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 113404096) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID113404096
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1cnc(C(=O)CSCC(C)C)c(OC)n1
InChIInChI=1S/C12H18N2O3S/c1-8(2)6-18-7-9(15)11-12(17-4)14-10(16-3)5-13-11/h5,8H,6-7H2,1-4H3
InChIKeyULBKVGWSGMWHPD-UHFFFAOYSA-N
XLogP2.07
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone (CID 113404096) is 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone is COc1cnc(C(=O)CSCC(C)C)c(OC)n1.
What is the InChIKey of 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is ULBKVGWSGMWHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(2)6-18-7-9(15)11-12(17-4)14-10(16-3)5-13-11/h5,8H,6-7H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone?
1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 270.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxypyrazin-2-yl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 113404096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).