2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

C15H18N2O4S2 — CID 58764923

IUPAC2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2CSC)c1=O
InChIInChI=1S/C15H18N2O4S2/c1-4-17-15(19)13(8-16-17)14(18)12-6-5-11(23(3,20)21)7-10(12)9-22-2/h5-8,16H,4,9H2,1-3H3
InChIKeyABTAJTRFWLXHMJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.69
Rot. Bonds6

About 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one

2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (PubChem CID 58764923) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
PubChem CID58764923
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
SMILESCCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2CSC)c1=O
InChIInChI=1S/C15H18N2O4S2/c1-4-17-15(19)13(8-16-17)14(18)12-6-5-11(23(3,20)21)7-10(12)9-22-2/h5-8,16H,4,9H2,1-3H3
InChIKeyABTAJTRFWLXHMJ-UHFFFAOYSA-N
XLogP1.69
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one (CID 58764923) is 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)cc2CSC)c1=O.
What is the InChIKey of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
The InChIKey is ABTAJTRFWLXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-4-17-15(19)13(8-16-17)14(18)12-6-5-11(23(3,20)21)7-10(12)9-22-2/h5-8,16H,4,9H2,1-3H3.
What are the key properties of 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one?
2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one has a molecular weight of 354.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(methylsulfanylmethyl)-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).