2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide

C14H18ClN3O4S — CID 118684048

IUPAC2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
SMILESCC1(c2nc(Cl)nc3c2OCC2COCCN32)CCCS1(=O)=O
InChIInChI=1S/C14H18ClN3O4S/c1-14(3-2-6-23(14,19)20)11-10-12(17-13(15)16-11)18-4-5-21-7-9(18)8-22-10/h9H,2-8H2,1H3
InChIKeyVQBZOTRMKZUDFB-UHFFFAOYSA-N
MW359.84 g/mol
LogP1.15
Rot. Bonds1

About 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide

2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide (PubChem CID 118684048) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
PubChem CID118684048
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide
SMILESCC1(c2nc(Cl)nc3c2OCC2COCCN32)CCCS1(=O)=O
InChIInChI=1S/C14H18ClN3O4S/c1-14(3-2-6-23(14,19)20)11-10-12(17-13(15)16-11)18-4-5-21-7-9(18)8-22-10/h9H,2-8H2,1H3
InChIKeyVQBZOTRMKZUDFB-UHFFFAOYSA-N
XLogP1.15
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide?
The IUPAC name of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide (CID 118684048) is 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide.
What is the SMILES notation for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide?
The canonical SMILES for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide is CC1(c2nc(Cl)nc3c2OCC2COCCN32)CCCS1(=O)=O.
What is the InChIKey of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide?
The InChIKey is VQBZOTRMKZUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4S/c1-14(3-2-6-23(14,19)20)11-10-12(17-13(15)16-11)18-4-5-21-7-9(18)8-22-10/h9H,2-8H2,1H3.
What are the key properties of 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide?
2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide has a molecular weight of 359.84 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-6-yl)-2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 118684048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).