7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile

C13H19NO2S2 — CID 10708287

IUPAC7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESN#CC1(C2SCCCS2)CCCC2(C1)OCCO2
InChIInChI=1S/C13H19NO2S2/c14-10-12(11-17-7-2-8-18-11)3-1-4-13(9-12)15-5-6-16-13/h11H,1-9H2
InChIKeyRSZSLPHPJRRCBF-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.01
Rot. Bonds1

About 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile

7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile (PubChem CID 10708287) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile.

Molecular Properties

Compound Name7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
PubChem CID10708287
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile
SMILESN#CC1(C2SCCCS2)CCCC2(C1)OCCO2
InChIInChI=1S/C13H19NO2S2/c14-10-12(11-17-7-2-8-18-11)3-1-4-13(9-12)15-5-6-16-13/h11H,1-9H2
InChIKeyRSZSLPHPJRRCBF-UHFFFAOYSA-N
XLogP3.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The IUPAC name of 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile (CID 10708287) is 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile.
What is the SMILES notation for 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The canonical SMILES for 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile is N#CC1(C2SCCCS2)CCCC2(C1)OCCO2.
What is the InChIKey of 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
The InChIKey is RSZSLPHPJRRCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c14-10-12(11-17-7-2-8-18-11)3-1-4-13(9-12)15-5-6-16-13/h11H,1-9H2.
What are the key properties of 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile?
7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dithian-2-yl)-1,4-dioxaspiro[4.5]decane-7-carbonitrile is sourced from PubChem (CID 10708287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).