1,3,5-dithiazepane 1,1,3,3-tetraoxide

C4H9NO4S2 — CID 174991148

IUPAC1,3,5-dithiazepane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCNCS(=O)(=O)C1
InChIInChI=1S/C4H9NO4S2/c6-10(7)2-1-5-3-11(8,9)4-10/h5H,1-4H2
InChIKeyMJYMMHIBECZAHC-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.67
Rot. Bonds

About 1,3,5-dithiazepane 1,1,3,3-tetraoxide

1,3,5-dithiazepane 1,1,3,3-tetraoxide (PubChem CID 174991148) has the molecular formula C4H9NO4S2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1,3,5-dithiazepane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name1,3,5-dithiazepane 1,1,3,3-tetraoxide
PubChem CID174991148
Molecular FormulaC4H9NO4S2
Molecular Weight199.25 g/mol
Exact Mass199.00
IUPAC Name1,3,5-dithiazepane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCNCS(=O)(=O)C1
InChIInChI=1S/C4H9NO4S2/c6-10(7)2-1-5-3-11(8,9)4-10/h5H,1-4H2
InChIKeyMJYMMHIBECZAHC-UHFFFAOYSA-N
XLogP-1.67
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-deuteriothiirane 1,1-dioxide
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(7R)-7-methyl-1,4-thiazepane 1,1-dioxide
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CID 159382830
CID 159382830
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4-piperidin-4-yl-1,4-thiazinane 1,1-dioxide;dihydrochloride
CID 71758395
1,1-dioxo-1,4-thiazinan-2-ol
CID 173064377
1,1-dioxo-1,4-thiazinane-3-thione
CID 59512495
1,1,3,3-tetraoxo-1,3-dithiocan-5-one
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CID 105426913

Frequently Asked Questions

What is the IUPAC name of 1,3,5-dithiazepane 1,1,3,3-tetraoxide?
The IUPAC name of 1,3,5-dithiazepane 1,1,3,3-tetraoxide (CID 174991148) is 1,3,5-dithiazepane 1,1,3,3-tetraoxide.
What is the SMILES notation for 1,3,5-dithiazepane 1,1,3,3-tetraoxide?
The canonical SMILES for 1,3,5-dithiazepane 1,1,3,3-tetraoxide is O=S1(=O)CCNCS(=O)(=O)C1.
What is the InChIKey of 1,3,5-dithiazepane 1,1,3,3-tetraoxide?
The InChIKey is MJYMMHIBECZAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S2/c6-10(7)2-1-5-3-11(8,9)4-10/h5H,1-4H2.
What are the key properties of 1,3,5-dithiazepane 1,1,3,3-tetraoxide?
1,3,5-dithiazepane 1,1,3,3-tetraoxide has a molecular weight of 199.25 g/mol, XLogP of -1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-dithiazepane 1,1,3,3-tetraoxide is sourced from PubChem (CID 174991148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).