4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole

C12H20N2S — CID 12565898

IUPAC4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole
SMILESC1CCCCCc2snnc2CCCC1
InChIInChI=1S/C12H20N2S/c1-2-4-6-8-10-12-11(13-14-15-12)9-7-5-3-1/h1-10H2
InChIKeyVPUHTSHBUNEGSJ-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.76
Rot. Bonds

About 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole

4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole (PubChem CID 12565898) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole.

Molecular Properties

Compound Name4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole
PubChem CID12565898
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole
SMILESC1CCCCCc2snnc2CCCC1
InChIInChI=1S/C12H20N2S/c1-2-4-6-8-10-12-11(13-14-15-12)9-7-5-3-1/h1-10H2
InChIKeyVPUHTSHBUNEGSJ-UHFFFAOYSA-N
XLogP3.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole?
The IUPAC name of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole (CID 12565898) is 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole.
What is the SMILES notation for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole?
The canonical SMILES for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole is C1CCCCCc2snnc2CCCC1.
What is the InChIKey of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole?
The InChIKey is VPUHTSHBUNEGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-2-4-6-8-10-12-11(13-14-15-12)9-7-5-3-1/h1-10H2.
What are the key properties of 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole?
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole has a molecular weight of 224.37 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d]thiadiazole is sourced from PubChem (CID 12565898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).