1,4,7,10,13-pentaoxa-16-thiacyclooctadecane

C12H24O5S — CID 12661566

IUPAC1,4,7,10,13-pentaoxa-16-thiacyclooctadecane
SMILESC1COCCOCCSCCOCCOCCO1
InChIInChI=1S/C12H24O5S/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h1-12H2
InChIKeyAQPRLRWYMBZGSK-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.82
Rot. Bonds

About 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane

1,4,7,10,13-pentaoxa-16-thiacyclooctadecane (PubChem CID 12661566) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxa-16-thiacyclooctadecane
PubChem CID12661566
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name1,4,7,10,13-pentaoxa-16-thiacyclooctadecane
SMILESC1COCCOCCSCCOCCOCCO1
InChIInChI=1S/C12H24O5S/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h1-12H2
InChIKeyAQPRLRWYMBZGSK-UHFFFAOYSA-N
XLogP0.82
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane?
The IUPAC name of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane (CID 12661566) is 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane.
What is the SMILES notation for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane?
The canonical SMILES for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane is C1COCCOCCSCCOCCOCCO1.
What is the InChIKey of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane?
The InChIKey is AQPRLRWYMBZGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h1-12H2.
What are the key properties of 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane?
1,4,7,10,13-pentaoxa-16-thiacyclooctadecane has a molecular weight of 280.39 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxa-16-thiacyclooctadecane is sourced from PubChem (CID 12661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).