4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

C12H21N3O2S — CID 91844196

IUPAC4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Cn1cncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21N3O2S/c1-11(2)8-15-10-13-7-12(15)9-14-3-5-18(16,17)6-4-14/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeySQGYQDARMWDVII-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.77
Rot. Bonds4

About 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 91844196) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID91844196
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)Cn1cncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21N3O2S/c1-11(2)8-15-10-13-7-12(15)9-14-3-5-18(16,17)6-4-14/h7,10-11H,3-6,8-9H2,1-2H3
InChIKeySQGYQDARMWDVII-UHFFFAOYSA-N
XLogP0.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 91844196) is 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is CC(C)Cn1cncc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is SQGYQDARMWDVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2)8-15-10-13-7-12(15)9-14-3-5-18(16,17)6-4-14/h7,10-11H,3-6,8-9H2,1-2H3.
What are the key properties of 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 271.39 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 91844196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).