1,5,2-dithiazocane 1,1-dioxide

C5H11NO2S2 — CID 135350732

IUPAC1,5,2-dithiazocane 1,1-dioxide
SMILESO=S1(=O)CCCSCCN1
InChIInChI=1S/C5H11NO2S2/c7-10(8)5-1-3-9-4-2-6-10/h6H,1-5H2
InChIKeyRJEMVWVVXMYHDO-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.04
Rot. Bonds

About 1,5,2-dithiazocane 1,1-dioxide

1,5,2-dithiazocane 1,1-dioxide (PubChem CID 135350732) has the molecular formula C5H11NO2S2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,5,2-dithiazocane 1,1-dioxide.

Molecular Properties

Compound Name1,5,2-dithiazocane 1,1-dioxide
PubChem CID135350732
Molecular FormulaC5H11NO2S2
Molecular Weight181.28 g/mol
Exact Mass181.02
IUPAC Name1,5,2-dithiazocane 1,1-dioxide
SMILESO=S1(=O)CCCSCCN1
InChIInChI=1S/C5H11NO2S2/c7-10(8)5-1-3-9-4-2-6-10/h6H,1-5H2
InChIKeyRJEMVWVVXMYHDO-UHFFFAOYSA-N
XLogP0.04
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,2-dithiazocane 1,1-dioxide?
The IUPAC name of 1,5,2-dithiazocane 1,1-dioxide (CID 135350732) is 1,5,2-dithiazocane 1,1-dioxide.
What is the SMILES notation for 1,5,2-dithiazocane 1,1-dioxide?
The canonical SMILES for 1,5,2-dithiazocane 1,1-dioxide is O=S1(=O)CCCSCCN1.
What is the InChIKey of 1,5,2-dithiazocane 1,1-dioxide?
The InChIKey is RJEMVWVVXMYHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S2/c7-10(8)5-1-3-9-4-2-6-10/h6H,1-5H2.
What are the key properties of 1,5,2-dithiazocane 1,1-dioxide?
1,5,2-dithiazocane 1,1-dioxide has a molecular weight of 181.28 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,2-dithiazocane 1,1-dioxide is sourced from PubChem (CID 135350732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).