4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

C19H36N4O5S — CID 130376956

IUPAC4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)CCOCCOCCOCCn1nncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H36N4O5S/c1-19(2,3)4-8-26-10-12-28-13-11-27-9-5-23-18(16-20-21-23)17-22-6-14-29(24,25)15-7-22/h16H,4-15,17H2,1-3H3
InChIKeyRPQVUIYRKMTDCX-UHFFFAOYSA-N
MW432.59 g/mol
LogP0.99
Rot. Bonds13

About 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 130376956) has the molecular formula C19H36N4O5S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID130376956
Molecular FormulaC19H36N4O5S
Molecular Weight432.59 g/mol
Exact Mass432.24
IUPAC Name4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)CCOCCOCCOCCn1nncc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H36N4O5S/c1-19(2,3)4-8-26-10-12-28-13-11-27-9-5-23-18(16-20-21-23)17-22-6-14-29(24,25)15-7-22/h16H,4-15,17H2,1-3H3
InChIKeyRPQVUIYRKMTDCX-UHFFFAOYSA-N
XLogP0.99
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 130376956) is 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is CC(C)(C)CCOCCOCCOCCn1nncc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is RPQVUIYRKMTDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O5S/c1-19(2,3)4-8-26-10-12-28-13-11-27-9-5-23-18(16-20-21-23)17-22-6-14-29(24,25)15-7-22/h16H,4-15,17H2,1-3H3.
What are the key properties of 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 432.59 g/mol, XLogP of 0.99, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 130376956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).