1,4-dioxa-7,11-dithiacyclotridecan-9-one

C9H16O3S2 — CID 11953393

IUPAC1,4-dioxa-7,11-dithiacyclotridecan-9-one
SMILESO=C1CSCCOCCOCCSC1
InChIInChI=1S/C9H16O3S2/c10-9-7-13-5-3-11-1-2-12-4-6-14-8-9/h1-8H2
InChIKeyHQASKYANZSOFNS-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.07
Rot. Bonds

About 1,4-dioxa-7,11-dithiacyclotridecan-9-one

1,4-dioxa-7,11-dithiacyclotridecan-9-one (PubChem CID 11953393) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1,4-dioxa-7,11-dithiacyclotridecan-9-one.

Molecular Properties

Compound Name1,4-dioxa-7,11-dithiacyclotridecan-9-one
PubChem CID11953393
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Name1,4-dioxa-7,11-dithiacyclotridecan-9-one
SMILESO=C1CSCCOCCOCCSC1
InChIInChI=1S/C9H16O3S2/c10-9-7-13-5-3-11-1-2-12-4-6-14-8-9/h1-8H2
InChIKeyHQASKYANZSOFNS-UHFFFAOYSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 15932813
1,4,7-Trioxa-10,16-dithiacyclooctadecane
CID 12626501
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CID 58780018
S-[2-(2-propan-2-yloxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780054
S-[2-(2-propoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780085
S-[2-(2-methoxyethoxy)ethyl] 2-(thiolan-1-ium-1-yl)ethanethioate
CID 58780125
1,7,10-Trioxa-4,13-dithiacyclohexadecane
CID 59106277
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7,11-dithiacyclotridecan-9-one?
The IUPAC name of 1,4-dioxa-7,11-dithiacyclotridecan-9-one (CID 11953393) is 1,4-dioxa-7,11-dithiacyclotridecan-9-one.
What is the SMILES notation for 1,4-dioxa-7,11-dithiacyclotridecan-9-one?
The canonical SMILES for 1,4-dioxa-7,11-dithiacyclotridecan-9-one is O=C1CSCCOCCOCCSC1.
What is the InChIKey of 1,4-dioxa-7,11-dithiacyclotridecan-9-one?
The InChIKey is HQASKYANZSOFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c10-9-7-13-5-3-11-1-2-12-4-6-14-8-9/h1-8H2.
What are the key properties of 1,4-dioxa-7,11-dithiacyclotridecan-9-one?
1,4-dioxa-7,11-dithiacyclotridecan-9-one has a molecular weight of 236.36 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,11-dithiacyclotridecan-9-one is sourced from PubChem (CID 11953393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).