1,4,7-trithia-11-azacyclotetradecane

C10H21NS3 — CID 11954528

IUPAC1,4,7-trithia-11-azacyclotetradecane
SMILESC1CNCCCSCCSCCSC1
InChIInChI=1S/C10H21NS3/c1-3-11-4-2-6-13-8-10-14-9-7-12-5-1/h11H,1-10H2
InChIKeyXBGHCLALZQYQOZ-UHFFFAOYSA-N
MW251.49 g/mol
LogP2.57
Rot. Bonds

About 1,4,7-trithia-11-azacyclotetradecane

1,4,7-trithia-11-azacyclotetradecane (PubChem CID 11954528) has the molecular formula C10H21NS3 and a molecular weight of 251.49 g/mol. Its IUPAC name is 1,4,7-trithia-11-azacyclotetradecane.

Molecular Properties

Compound Name1,4,7-trithia-11-azacyclotetradecane
PubChem CID11954528
Molecular FormulaC10H21NS3
Molecular Weight251.49 g/mol
Exact Mass251.08
IUPAC Name1,4,7-trithia-11-azacyclotetradecane
SMILESC1CNCCCSCCSCCSC1
InChIInChI=1S/C10H21NS3/c1-3-11-4-2-6-13-8-10-14-9-7-12-5-1/h11H,1-10H2
InChIKeyXBGHCLALZQYQOZ-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7-trithia-11-azacyclotetradecane?
The IUPAC name of 1,4,7-trithia-11-azacyclotetradecane (CID 11954528) is 1,4,7-trithia-11-azacyclotetradecane.
What is the SMILES notation for 1,4,7-trithia-11-azacyclotetradecane?
The canonical SMILES for 1,4,7-trithia-11-azacyclotetradecane is C1CNCCCSCCSCCSC1.
What is the InChIKey of 1,4,7-trithia-11-azacyclotetradecane?
The InChIKey is XBGHCLALZQYQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS3/c1-3-11-4-2-6-13-8-10-14-9-7-12-5-1/h11H,1-10H2.
What are the key properties of 1,4,7-trithia-11-azacyclotetradecane?
1,4,7-trithia-11-azacyclotetradecane has a molecular weight of 251.49 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-trithia-11-azacyclotetradecane is sourced from PubChem (CID 11954528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).