3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide

C10H22N2O2S — CID 18710131

IUPAC3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide
SMILESCC(C)C1CCC(C(C)C)NS(=O)(=O)N1
InChIInChI=1S/C10H22N2O2S/c1-7(2)9-5-6-10(8(3)4)12-15(13,14)11-9/h7-12H,5-6H2,1-4H3
InChIKeyGHFKINYFLSMSMG-UHFFFAOYSA-N
MW234.36 g/mol
LogP1.25
Rot. Bonds2

About 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide

3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide (PubChem CID 18710131) has the molecular formula C10H22N2O2S and a molecular weight of 234.36 g/mol. Its IUPAC name is 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide
PubChem CID18710131
Molecular FormulaC10H22N2O2S
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide
SMILESCC(C)C1CCC(C(C)C)NS(=O)(=O)N1
InChIInChI=1S/C10H22N2O2S/c1-7(2)9-5-6-10(8(3)4)12-15(13,14)11-9/h7-12H,5-6H2,1-4H3
InChIKeyGHFKINYFLSMSMG-UHFFFAOYSA-N
XLogP1.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide?
The IUPAC name of 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide (CID 18710131) is 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide?
The canonical SMILES for 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide is CC(C)C1CCC(C(C)C)NS(=O)(=O)N1.
What is the InChIKey of 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide?
The InChIKey is GHFKINYFLSMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S/c1-7(2)9-5-6-10(8(3)4)12-15(13,14)11-9/h7-12H,5-6H2,1-4H3.
What are the key properties of 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide?
3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide has a molecular weight of 234.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(propan-2-yl)-1,2,7-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 18710131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).