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

C11H16N2OS2 — CID 115385636

IUPAC(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCCn1cc(C(=O)C2SCCSC2C)cn1
InChIInChI=1S/C11H16N2OS2/c1-3-13-7-9(6-12-13)10(14)11-8(2)15-4-5-16-11/h6-8,11H,3-5H2,1-2H3
InChIKeyRYVXWZBOSUBRIR-UHFFFAOYSA-N
MW256.40 g/mol
LogP2.32
Rot. Bonds3

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

(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 115385636) has the molecular formula C11H16N2OS2 and a molecular weight of 256.40 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID115385636
Molecular FormulaC11H16N2OS2
Molecular Weight256.40 g/mol
Exact Mass256.07
IUPAC Name(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCCn1cc(C(=O)C2SCCSC2C)cn1
InChIInChI=1S/C11H16N2OS2/c1-3-13-7-9(6-12-13)10(14)11-8(2)15-4-5-16-11/h6-8,11H,3-5H2,1-2H3
InChIKeyRYVXWZBOSUBRIR-UHFFFAOYSA-N
XLogP2.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 105083220
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7-azabicyclo[2.2.1]heptan-2-yl-(1-ethylpyrazol-4-yl)methanone
CID 116575868
(2,2-dimethylcyclopentyl)-(1-ethylpyrazol-4-yl)methanone
CID 107186691
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
[5-(aminomethyl)oxolan-2-yl]-(1-ethylpyrazol-4-yl)methanone
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(2-aminocyclopentyl)-(1-ethylpyrazol-4-yl)methanone
CID 116580054
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642014
(4-aminooxolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 116587363
(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171950694
2-ethyl-1-(1-ethylpyrazol-4-yl)but-2-en-1-one
CID 103447372

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone (CID 115385636) is (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone is CCn1cc(C(=O)C2SCCSC2C)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is RYVXWZBOSUBRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS2/c1-3-13-7-9(6-12-13)10(14)11-8(2)15-4-5-16-11/h6-8,11H,3-5H2,1-2H3.
What are the key properties of (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
(1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 256.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115385636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).