imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C9H13N3O3S — CID 103840643

IUPACimidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)n1ccnc1
InChIInChI=1S/C9H13N3O3S/c1-8-6-16(14,15)5-4-12(8)9(13)11-3-2-10-7-11/h2-3,7-8H,4-6H2,1H3
InChIKeyQVCZESSOCALLJO-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.03
Rot. Bonds

About imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 103840643) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Nameimidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID103840643
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameimidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)n1ccnc1
InChIInChI=1S/C9H13N3O3S/c1-8-6-16(14,15)5-4-12(8)9(13)11-3-2-10-7-11/h2-3,7-8H,4-6H2,1H3
InChIKeyQVCZESSOCALLJO-UHFFFAOYSA-N
XLogP-0.03
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 103840643) is imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)n1ccnc1.
What is the InChIKey of imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is QVCZESSOCALLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-8-6-16(14,15)5-4-12(8)9(13)11-3-2-10-7-11/h2-3,7-8H,4-6H2,1H3.
What are the key properties of imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 243.29 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 103840643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).