1,7,2-dithiazocane 1,1,7,7-tetraoxide

C5H11NO4S2 — CID 135348216

IUPAC1,7,2-dithiazocane 1,1,7,7-tetraoxide
SMILESO=S1(=O)CCCCNS(=O)(=O)C1
InChIInChI=1S/C5H11NO4S2/c7-11(8)4-2-1-3-6-12(9,10)5-11/h6H,1-5H2
InChIKeyLDRUGJFNWLREMD-UHFFFAOYSA-N
MW213.28 g/mol
LogP-0.93
Rot. Bonds

About 1,7,2-dithiazocane 1,1,7,7-tetraoxide

1,7,2-dithiazocane 1,1,7,7-tetraoxide (PubChem CID 135348216) has the molecular formula C5H11NO4S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1,7,2-dithiazocane 1,1,7,7-tetraoxide.

Molecular Properties

Compound Name1,7,2-dithiazocane 1,1,7,7-tetraoxide
PubChem CID135348216
Molecular FormulaC5H11NO4S2
Molecular Weight213.28 g/mol
Exact Mass213.01
IUPAC Name1,7,2-dithiazocane 1,1,7,7-tetraoxide
SMILESO=S1(=O)CCCCNS(=O)(=O)C1
InChIInChI=1S/C5H11NO4S2/c7-11(8)4-2-1-3-6-12(9,10)5-11/h6H,1-5H2
InChIKeyLDRUGJFNWLREMD-UHFFFAOYSA-N
XLogP-0.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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5-methyl-1,2,5-thiadiazocane 1,1-dioxide
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ethane;thiepane 1,1-dioxide
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ethane;thiane 1,1-dioxide;thiolane 1,1-dioxide
CID 162069522
1,5,2-dithiazocane 1,1-dioxide
CID 135350732
1,3,5-dithiazepane 1,1,3,3-tetraoxide
CID 174991148
methylsulfinylmethane;thiolane 1,1-dioxide
CID 70050002
pyridine;thietane 1,1-dioxide;hydrate
CID 173157812
(6R)-8λ6-thia-1-azaspiro[5.5]undecane 8,8-dioxide
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sodium;hydride;thiolane 1,1-dioxide;tetrafluoroborate
CID 173389987

Frequently Asked Questions

What is the IUPAC name of 1,7,2-dithiazocane 1,1,7,7-tetraoxide?
The IUPAC name of 1,7,2-dithiazocane 1,1,7,7-tetraoxide (CID 135348216) is 1,7,2-dithiazocane 1,1,7,7-tetraoxide.
What is the SMILES notation for 1,7,2-dithiazocane 1,1,7,7-tetraoxide?
The canonical SMILES for 1,7,2-dithiazocane 1,1,7,7-tetraoxide is O=S1(=O)CCCCNS(=O)(=O)C1.
What is the InChIKey of 1,7,2-dithiazocane 1,1,7,7-tetraoxide?
The InChIKey is LDRUGJFNWLREMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S2/c7-11(8)4-2-1-3-6-12(9,10)5-11/h6H,1-5H2.
What are the key properties of 1,7,2-dithiazocane 1,1,7,7-tetraoxide?
1,7,2-dithiazocane 1,1,7,7-tetraoxide has a molecular weight of 213.28 g/mol, XLogP of -0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,2-dithiazocane 1,1,7,7-tetraoxide is sourced from PubChem (CID 135348216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).