1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H19NO3S2 — CID 82426488

IUPAC1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CS(=O)(=O)C2CCCCC2)nc1C
InChIInChI=1S/C13H19NO3S2/c1-9-13(10(2)15)18-12(14-9)8-19(16,17)11-6-4-3-5-7-11/h11H,3-8H2,1-2H3
InChIKeyZRZGZKRFALSZSE-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.90
Rot. Bonds4

About 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 82426488) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID82426488
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Name1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CS(=O)(=O)C2CCCCC2)nc1C
InChIInChI=1S/C13H19NO3S2/c1-9-13(10(2)15)18-12(14-9)8-19(16,17)11-6-4-3-5-7-11/h11H,3-8H2,1-2H3
InChIKeyZRZGZKRFALSZSE-UHFFFAOYSA-N
XLogP2.90
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 82426488) is 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(CS(=O)(=O)C2CCCCC2)nc1C.
What is the InChIKey of 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZRZGZKRFALSZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-9-13(10(2)15)18-12(14-9)8-19(16,17)11-6-4-3-5-7-11/h11H,3-8H2,1-2H3.
What are the key properties of 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 301.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylsulfonylmethyl)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 82426488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).