1,4,8-trithiacyclotetradecane

C11H22S3 — CID 21459618

IUPAC1,4,8-trithiacyclotetradecane
SMILESC1CCCSCCSCCCSCC1
InChIInChI=1S/C11H22S3/c1-2-4-7-13-10-11-14-9-5-8-12-6-3-1/h1-11H2
InChIKeyPKJVSYOQKRGTDR-UHFFFAOYSA-N
MW250.50 g/mol
LogP4.15
Rot. Bonds

About 1,4,8-trithiacyclotetradecane

1,4,8-trithiacyclotetradecane (PubChem CID 21459618) has the molecular formula C11H22S3 and a molecular weight of 250.50 g/mol. Its IUPAC name is 1,4,8-trithiacyclotetradecane.

Molecular Properties

Compound Name1,4,8-trithiacyclotetradecane
PubChem CID21459618
Molecular FormulaC11H22S3
Molecular Weight250.50 g/mol
Exact Mass250.09
IUPAC Name1,4,8-trithiacyclotetradecane
SMILESC1CCCSCCSCCCSCC1
InChIInChI=1S/C11H22S3/c1-2-4-7-13-10-11-14-9-5-8-12-6-3-1/h1-11H2
InChIKeyPKJVSYOQKRGTDR-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,8-trithiacyclotetradecane?
The IUPAC name of 1,4,8-trithiacyclotetradecane (CID 21459618) is 1,4,8-trithiacyclotetradecane.
What is the SMILES notation for 1,4,8-trithiacyclotetradecane?
The canonical SMILES for 1,4,8-trithiacyclotetradecane is C1CCCSCCSCCCSCC1.
What is the InChIKey of 1,4,8-trithiacyclotetradecane?
The InChIKey is PKJVSYOQKRGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S3/c1-2-4-7-13-10-11-14-9-5-8-12-6-3-1/h1-11H2.
What are the key properties of 1,4,8-trithiacyclotetradecane?
1,4,8-trithiacyclotetradecane has a molecular weight of 250.50 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-trithiacyclotetradecane is sourced from PubChem (CID 21459618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).