1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone

C12H18N2OS2 — CID 103344866

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCC1SCC(C(=O)Cc2cnn(C)c2)SC1C
InChIInChI=1S/C12H18N2OS2/c1-8-9(2)17-12(7-16-8)11(15)4-10-5-13-14(3)6-10/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyRERYHNQYZVCGHP-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.16
Rot. Bonds3

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone

1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 103344866) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID103344866
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCC1SCC(C(=O)Cc2cnn(C)c2)SC1C
InChIInChI=1S/C12H18N2OS2/c1-8-9(2)17-12(7-16-8)11(15)4-10-5-13-14(3)6-10/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyRERYHNQYZVCGHP-UHFFFAOYSA-N
XLogP2.16
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
1-(2,2-dimethylcyclopropyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 107003822
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 106600757
1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103345602
N,N-di(butan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 86795405
1-(2,2-dimethylcyclopentyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 107186715
2-(1-methylpyrazol-4-yl)-1-(4-propylcyclohexyl)ethanone
CID 65423483
2-(3-bromo-2,6-difluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 106266299
2-(1-methylpyrazol-4-yl)-N-propan-2-ylacetamide
CID 130716283
2-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]acetic acid
CID 84733244
1-(4-ethylmorpholin-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 79666582

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone (CID 103344866) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone is CC1SCC(C(=O)Cc2cnn(C)c2)SC1C.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is RERYHNQYZVCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-8-9(2)17-12(7-16-8)11(15)4-10-5-13-14(3)6-10/h5-6,8-9,12H,4,7H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 270.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 103344866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).