5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile

C8H11N3S2 — CID 13335413

IUPAC5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile
SMILESCN(C)C1CSC(C#N)(C#N)SC1
InChIInChI=1S/C8H11N3S2/c1-11(2)7-3-12-8(5-9,6-10)13-4-7/h7H,3-4H2,1-2H3
InChIKeyWBGSKTRGCQQTNO-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.14
Rot. Bonds1

About 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile

5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile (PubChem CID 13335413) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile
PubChem CID13335413
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Name5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile
SMILESCN(C)C1CSC(C#N)(C#N)SC1
InChIInChI=1S/C8H11N3S2/c1-11(2)7-3-12-8(5-9,6-10)13-4-7/h7H,3-4H2,1-2H3
InChIKeyWBGSKTRGCQQTNO-UHFFFAOYSA-N
XLogP1.14
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile?
The IUPAC name of 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile (CID 13335413) is 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile.
What is the SMILES notation for 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile?
The canonical SMILES for 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile is CN(C)C1CSC(C#N)(C#N)SC1.
What is the InChIKey of 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile?
The InChIKey is WBGSKTRGCQQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-11(2)7-3-12-8(5-9,6-10)13-4-7/h7H,3-4H2,1-2H3.
What are the key properties of 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile?
5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile has a molecular weight of 213.33 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-1,3-dithiane-2,2-dicarbonitrile is sourced from PubChem (CID 13335413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).