13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione

C14H24O4S2 — CID 12513963

IUPAC13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione
SMILESCCCCC1C(=O)OCCSCCCSCCOC1=O
InChIInChI=1S/C14H24O4S2/c1-2-3-5-12-13(15)17-6-10-19-8-4-9-20-11-7-18-14(12)16/h12H,2-11H2,1H3
InChIKeyKJAGJTKQIOCOMV-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.75
Rot. Bonds3

About 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione

13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione (PubChem CID 12513963) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione.

Molecular Properties

Compound Name13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione
PubChem CID12513963
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione
SMILESCCCCC1C(=O)OCCSCCCSCCOC1=O
InChIInChI=1S/C14H24O4S2/c1-2-3-5-12-13(15)17-6-10-19-8-4-9-20-11-7-18-14(12)16/h12H,2-11H2,1H3
InChIKeyKJAGJTKQIOCOMV-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione?
The IUPAC name of 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione (CID 12513963) is 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione.
What is the SMILES notation for 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione?
The canonical SMILES for 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione is CCCCC1C(=O)OCCSCCCSCCOC1=O.
What is the InChIKey of 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione?
The InChIKey is KJAGJTKQIOCOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-2-3-5-12-13(15)17-6-10-19-8-4-9-20-11-7-18-14(12)16/h12H,2-11H2,1H3.
What are the key properties of 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione?
13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione has a molecular weight of 320.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-butyl-1,11-dioxa-4,8-dithiacyclotetradecane-12,14-dione is sourced from PubChem (CID 12513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).