4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide

C13H23N3O2S — CID 18712926

IUPAC4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1nccn1CC1CN(C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C13H23N3O2S/c1-11-14-5-6-15(11)9-12-10-16(13(2,3)4)7-8-19(12,17)18/h5-6,12H,7-10H2,1-4H3
InChIKeyPSVUZFKDBLCTHA-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.09
Rot. Bonds2

About 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide

4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 18712926) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID18712926
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESCc1nccn1CC1CN(C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C13H23N3O2S/c1-11-14-5-6-15(11)9-12-10-16(13(2,3)4)7-8-19(12,17)18/h5-6,12H,7-10H2,1-4H3
InChIKeyPSVUZFKDBLCTHA-UHFFFAOYSA-N
XLogP1.09
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 18712926) is 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide is Cc1nccn1CC1CN(C(C)(C)C)CCS1(=O)=O.
What is the InChIKey of 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is PSVUZFKDBLCTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-11-14-5-6-15(11)9-12-10-16(13(2,3)4)7-8-19(12,17)18/h5-6,12H,7-10H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide?
4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 285.41 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-methylimidazol-1-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 18712926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).