1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide

C22H42N4O8S2 — CID 4553434

IUPAC1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCC(C)N1C2OC(C3OC4C(O3)N(C(C)CC)S(=O)(=O)N4C(C)CC)OC2N(C(C)CC)S1(=O)=O
InChIInChI=1S/C22H42N4O8S2/c1-9-13(5)23-17-18(24(14(6)10-2)35(23,27)28)32-21(31-17)22-33-19-20(34-22)26(16(8)12-4)36(29,30)25(19)15(7)11-3/h13-22H,9-12H2,1-8H3
InChIKeyLRTSTELZGUFNQB-UHFFFAOYSA-N
MW554.73 g/mol
LogP1.96
Rot. Bonds9

About 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide

1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 4553434) has the molecular formula C22H42N4O8S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID4553434
Molecular FormulaC22H42N4O8S2
Molecular Weight554.73 g/mol
Exact Mass554.24
IUPAC Name1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCC(C)N1C2OC(C3OC4C(O3)N(C(C)CC)S(=O)(=O)N4C(C)CC)OC2N(C(C)CC)S1(=O)=O
InChIInChI=1S/C22H42N4O8S2/c1-9-13(5)23-17-18(24(14(6)10-2)35(23,27)28)32-21(31-17)22-33-19-20(34-22)26(16(8)12-4)36(29,30)25(19)15(7)11-3/h13-22H,9-12H2,1-8H3
InChIKeyLRTSTELZGUFNQB-UHFFFAOYSA-N
XLogP1.96
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (CID 4553434) is 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.
What is the SMILES notation for 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is CCC(C)N1C2OC(C3OC4C(O3)N(C(C)CC)S(=O)(=O)N4C(C)CC)OC2N(C(C)CC)S1(=O)=O.
What is the InChIKey of 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is LRTSTELZGUFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O8S2/c1-9-13(5)23-17-18(24(14(6)10-2)35(23,27)28)32-21(31-17)22-33-19-20(34-22)26(16(8)12-4)36(29,30)25(19)15(7)11-3/h13-22H,9-12H2,1-8H3.
What are the key properties of 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide has a molecular weight of 554.73 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(butan-2-yl)-5-[1,3-di(butan-2-yl)-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 4553434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).