2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone

C12H18N2OS — CID 80623009

IUPAC2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
SMILESCCn1cc(CC(=O)C2CCCCS2)cn1
InChIInChI=1S/C12H18N2OS/c1-2-14-9-10(8-13-14)7-11(15)12-5-3-4-6-16-12/h8-9,12H,2-7H2,1H3
InChIKeyLJJNXFVXOPJOOD-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.30
Rot. Bonds4

About 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone

2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone (PubChem CID 80623009) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
PubChem CID80623009
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
SMILESCCn1cc(CC(=O)C2CCCCS2)cn1
InChIInChI=1S/C12H18N2OS/c1-2-14-9-10(8-13-14)7-11(15)12-5-3-4-6-16-12/h8-9,12H,2-7H2,1H3
InChIKeyLJJNXFVXOPJOOD-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpyrazol-4-yl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 65423313
1-(4-tert-butylcyclohexyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 65401293
1-(cyclopropylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116555221
2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
CID 80621591
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201
1-cyclohexyl-1-ethoxy-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116751208
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-[5-(aminomethyl)oxolan-2-yl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 116589294
1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
1-(1-aminocyclopropyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116576739
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 79087358
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 103344866

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone (CID 80623009) is 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone is CCn1cc(CC(=O)C2CCCCS2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone?
The InChIKey is LJJNXFVXOPJOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-14-9-10(8-13-14)7-11(15)12-5-3-4-6-16-12/h8-9,12H,2-7H2,1H3.
What are the key properties of 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone?
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone has a molecular weight of 238.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80623009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).