1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile

C9H15NO2S2 — CID 57426060

IUPAC1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile
SMILESN#CC1CSCCOCCOCCS1
InChIInChI=1S/C9H15NO2S2/c10-7-9-8-13-5-3-11-1-2-12-4-6-14-9/h9H,1-6,8H2
InChIKeyGGOHEYIMWULXSG-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.39
Rot. Bonds

About 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile

1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile (PubChem CID 57426060) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile.

Molecular Properties

Compound Name1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile
PubChem CID57426060
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile
SMILESN#CC1CSCCOCCOCCS1
InChIInChI=1S/C9H15NO2S2/c10-7-9-8-13-5-3-11-1-2-12-4-6-14-9/h9H,1-6,8H2
InChIKeyGGOHEYIMWULXSG-UHFFFAOYSA-N
XLogP1.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
1,4,7,13,16,19-hexaoxa-10,22-dithiacyclotetracosane
CID 520450
1,4-oxathiane
CID 157277006
8-(methoxymethyl)-1,4-dioxa-7,10-dithiacyclododecane
CID 15186321
1-oxa-4,7,10,13-tetrathiacyclopentadecane
CID 12872708
Borane 1,4-thioxane
CID 11137144
(2R)-thiolane-2-carbonitrile
CID 86312844
(14Z)-1,4,7,10-tetraoxa-13,16-dithiacyclooctadec-14-ene-14,15-dicarbonitrile
CID 11078461
thiane-2-carbonitrile
CID 71346030
8-benzyl-1,4-dioxa-7,10-dithiacyclododecane
CID 71445141
cyano selenocyanate;tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139143035
1,4,7,10,13-pentaoxa-16-azacyclooctadecane;1,4,7,10,13-pentaoxacyclopentadecane;1,4,7,10,13-pentaoxa-16-thiacyclooctadecane;1,4,7,10-tetraoxa-13-azacyclopentadecane;1,4,7,10-tetraoxa-13,16-dithiacyclooctadecane;1,4,7,13-tetraoxa-10,16-dithiacyclooctadecane;1,4,7,10-tetraoxa-13-thiacyclopentadecane;1,4,7-trioxa-10,13-dithiacyclopentadecane;1,4,10-trioxa-7,13-dithiacyclopentadecane;1,4,7-trioxonane
CID 158126715

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile?
The IUPAC name of 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile (CID 57426060) is 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile.
What is the SMILES notation for 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile?
The canonical SMILES for 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile is N#CC1CSCCOCCOCCS1.
What is the InChIKey of 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile?
The InChIKey is GGOHEYIMWULXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c10-7-9-8-13-5-3-11-1-2-12-4-6-14-9/h9H,1-6,8H2.
What are the key properties of 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile?
1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile has a molecular weight of 233.36 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-7,10-dithiacyclododecane-8-carbonitrile is sourced from PubChem (CID 57426060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).