(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone

C12H18N2OS2 — CID 115385881

IUPAC(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCC1SCCSC1C(=O)c1ccnn1CC
InChIInChI=1S/C12H18N2OS2/c1-3-10-12(17-8-7-16-10)11(15)9-5-6-13-14(9)4-2/h5-6,10,12H,3-4,7-8H2,1-2H3
InChIKeyIPZJQEWDJGQMGH-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.71
Rot. Bonds4

About (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone

(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone (PubChem CID 115385881) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone
PubChem CID115385881
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone
SMILESCCC1SCCSC1C(=O)c1ccnn1CC
InChIInChI=1S/C12H18N2OS2/c1-3-10-12(17-8-7-16-10)11(15)9-5-6-13-14(9)4-2/h5-6,10,12H,3-4,7-8H2,1-2H3
InChIKeyIPZJQEWDJGQMGH-UHFFFAOYSA-N
XLogP2.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethylpyrazole-3-carbonyl)cyclopentan-1-one
CID 114556737
(3-ethyl-1,4-dithian-2-yl)-(2,4,5-trimethylphenyl)methanone
CID 113299297
(3,4-dimethylphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
CID 115386032
2-amino-2-ethyl-1-(2-ethylpyrazol-3-yl)butan-1-one
CID 116592620
(2-ethylpyrazol-3-yl)-morpholin-3-ylmethanone
CID 116576217
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115386074
1-(3-ethyl-1,4-dithian-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 113299349
2-ethyl-1-(2-ethylpyrazol-3-yl)-2-hydroxybutan-1-one
CID 103447067
1-(2-ethylpyrazol-3-yl)-3-methylsulfanylpropan-1-one
CID 105100320
2-ethyl-N-(oxiran-2-ylmethyl)pyrazole-3-carboxamide
CID 102548374
(2-ethylpyrazol-3-yl)-(1-methylcyclopentyl)methanone
CID 114972401
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385855

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone (CID 115385881) is (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone is CCC1SCCSC1C(=O)c1ccnn1CC.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is IPZJQEWDJGQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-3-10-12(17-8-7-16-10)11(15)9-5-6-13-14(9)4-2/h5-6,10,12H,3-4,7-8H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 270.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 115385881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).