1,4,7-trithia-10,13,16-triazacyclooctadecane

C12H27N3S3 — CID 86241444

IUPAC1,4,7-trithia-10,13,16-triazacyclooctadecane
SMILESC1CNCCSCCSCCSCCNCCN1
InChIInChI=1S/C12H27N3S3/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13-15H,1-12H2
InChIKeyHSUFKYLBDJXPSX-UHFFFAOYSA-N
MW309.57 g/mol
LogP0.97
Rot. Bonds

About 1,4,7-trithia-10,13,16-triazacyclooctadecane

1,4,7-trithia-10,13,16-triazacyclooctadecane (PubChem CID 86241444) has the molecular formula C12H27N3S3 and a molecular weight of 309.57 g/mol. Its IUPAC name is 1,4,7-trithia-10,13,16-triazacyclooctadecane.

Molecular Properties

Compound Name1,4,7-trithia-10,13,16-triazacyclooctadecane
PubChem CID86241444
Molecular FormulaC12H27N3S3
Molecular Weight309.57 g/mol
Exact Mass309.14
IUPAC Name1,4,7-trithia-10,13,16-triazacyclooctadecane
SMILESC1CNCCSCCSCCSCCNCCN1
InChIInChI=1S/C12H27N3S3/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13-15H,1-12H2
InChIKeyHSUFKYLBDJXPSX-UHFFFAOYSA-N
XLogP0.97
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trithia-10,13,16-triazacyclooctadecane?
The IUPAC name of 1,4,7-trithia-10,13,16-triazacyclooctadecane (CID 86241444) is 1,4,7-trithia-10,13,16-triazacyclooctadecane.
What is the SMILES notation for 1,4,7-trithia-10,13,16-triazacyclooctadecane?
The canonical SMILES for 1,4,7-trithia-10,13,16-triazacyclooctadecane is C1CNCCSCCSCCSCCNCCN1.
What is the InChIKey of 1,4,7-trithia-10,13,16-triazacyclooctadecane?
The InChIKey is HSUFKYLBDJXPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S3/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13-15H,1-12H2.
What are the key properties of 1,4,7-trithia-10,13,16-triazacyclooctadecane?
1,4,7-trithia-10,13,16-triazacyclooctadecane has a molecular weight of 309.57 g/mol, XLogP of 0.97, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trithia-10,13,16-triazacyclooctadecane is sourced from PubChem (CID 86241444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).