1,7-dithia-4,10-diazacyclododecane

C8H18N2S2 — CID 13157833

IUPAC1,7-dithia-4,10-diazacyclododecane
SMILESC1CSCCNCCSCCN1
InChIInChI=1S/C8H18N2S2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2
InChIKeyHCUKRKWSSNYTJJ-UHFFFAOYSA-N
MW206.38 g/mol
LogP0.65
Rot. Bonds

About 1,7-dithia-4,10-diazacyclododecane

1,7-dithia-4,10-diazacyclododecane (PubChem CID 13157833) has the molecular formula C8H18N2S2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1,7-dithia-4,10-diazacyclododecane.

Molecular Properties

Compound Name1,7-dithia-4,10-diazacyclododecane
PubChem CID13157833
Molecular FormulaC8H18N2S2
Molecular Weight206.38 g/mol
Exact Mass206.09
IUPAC Name1,7-dithia-4,10-diazacyclododecane
SMILESC1CSCCNCCSCCN1
InChIInChI=1S/C8H18N2S2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2
InChIKeyHCUKRKWSSNYTJJ-UHFFFAOYSA-N
XLogP0.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7-dithia-4,10-diazacyclododecane?
The IUPAC name of 1,7-dithia-4,10-diazacyclododecane (CID 13157833) is 1,7-dithia-4,10-diazacyclododecane.
What is the SMILES notation for 1,7-dithia-4,10-diazacyclododecane?
The canonical SMILES for 1,7-dithia-4,10-diazacyclododecane is C1CSCCNCCSCCN1.
What is the InChIKey of 1,7-dithia-4,10-diazacyclododecane?
The InChIKey is HCUKRKWSSNYTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S2/c1-5-11-7-3-10-4-8-12-6-2-9-1/h9-10H,1-8H2.
What are the key properties of 1,7-dithia-4,10-diazacyclododecane?
1,7-dithia-4,10-diazacyclododecane has a molecular weight of 206.38 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dithia-4,10-diazacyclododecane is sourced from PubChem (CID 13157833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).