1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione

C12H20O4S2 — CID 12513968

IUPAC1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione
SMILESO=C1CC(=O)OCCCSCCCSCCCO1
InChIInChI=1S/C12H20O4S2/c13-11-10-12(14)16-5-2-7-18-9-3-8-17-6-1-4-15-11/h1-10H2
InChIKeyKNBNBEHLHMJYDR-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.11
Rot. Bonds

About 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione

1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione (PubChem CID 12513968) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione.

Molecular Properties

Compound Name1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione
PubChem CID12513968
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione
SMILESO=C1CC(=O)OCCCSCCCSCCCO1
InChIInChI=1S/C12H20O4S2/c13-11-10-12(14)16-5-2-7-18-9-3-8-17-6-1-4-15-11/h1-10H2
InChIKeyKNBNBEHLHMJYDR-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione?
The IUPAC name of 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione (CID 12513968) is 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione.
What is the SMILES notation for 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione?
The canonical SMILES for 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione is O=C1CC(=O)OCCCSCCCSCCCO1.
What is the InChIKey of 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione?
The InChIKey is KNBNBEHLHMJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c13-11-10-12(14)16-5-2-7-18-9-3-8-17-6-1-4-15-11/h1-10H2.
What are the key properties of 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione?
1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione has a molecular weight of 292.42 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dioxa-9,13-dithiacyclohexadecane-2,4-dione is sourced from PubChem (CID 12513968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).