2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide

C8H15NO3S2 — CID 66219017

IUPAC2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide
SMILESO=S1CCCNC2CCS(=O)(=O)CC21
InChIInChI=1S/C8H15NO3S2/c10-13-4-1-3-9-7-2-5-14(11,12)6-8(7)13/h7-9H,1-6H2
InChIKeyIQWVMZUSFPNJSP-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.72
Rot. Bonds

About 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide

2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide (PubChem CID 66219017) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide.

Molecular Properties

Compound Name2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide
PubChem CID66219017
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC Name2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide
SMILESO=S1CCCNC2CCS(=O)(=O)CC21
InChIInChI=1S/C8H15NO3S2/c10-13-4-1-3-9-7-2-5-14(11,12)6-8(7)13/h7-9H,1-6H2
InChIKeyIQWVMZUSFPNJSP-UHFFFAOYSA-N
XLogP-0.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-cyclohexyl-1,4-thiazepane 1-oxide
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CID 102678774
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3-[(3-cyclohexylpiperazin-1-yl)methyl]thiolane 1,1-dioxide
CID 64953559
2-(azepan-2-yl)thiane 1,1-dioxide
CID 104517922
10-methyl-9λ4-thia-13-azabicyclo[6.5.0]tridecane 9-oxide
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide?
The IUPAC name of 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide (CID 66219017) is 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide.
What is the SMILES notation for 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide?
The canonical SMILES for 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide is O=S1CCCNC2CCS(=O)(=O)CC21.
What is the InChIKey of 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide?
The InChIKey is IQWVMZUSFPNJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S2/c10-13-4-1-3-9-7-2-5-14(11,12)6-8(7)13/h7-9H,1-6H2.
What are the key properties of 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide?
2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide has a molecular weight of 237.35 g/mol, XLogP of -0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide is sourced from PubChem (CID 66219017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).