2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile

C13H14Cl2N2S2 — CID 13488494

IUPAC2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(c2cc(Cl)cc(Cl)c2)SC1
InChIInChI=1S/C13H14Cl2N2S2/c1-17(2)12-6-18-13(8-16,19-7-12)9-3-10(14)5-11(15)4-9/h3-5,12H,6-7H2,1-2H3
InChIKeyGHQXBUZLXUIAJJ-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.08
Rot. Bonds2

About 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile

2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile (PubChem CID 13488494) has the molecular formula C13H14Cl2N2S2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
PubChem CID13488494
Molecular FormulaC13H14Cl2N2S2
Molecular Weight333.31 g/mol
Exact Mass332.00
IUPAC Name2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(c2cc(Cl)cc(Cl)c2)SC1
InChIInChI=1S/C13H14Cl2N2S2/c1-17(2)12-6-18-13(8-16,19-7-12)9-3-10(14)5-11(15)4-9/h3-5,12H,6-7H2,1-2H3
InChIKeyGHQXBUZLXUIAJJ-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The IUPAC name of 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile (CID 13488494) is 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The canonical SMILES for 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile is CN(C)C1CSC(C#N)(c2cc(Cl)cc(Cl)c2)SC1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
The InChIKey is GHQXBUZLXUIAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2S2/c1-17(2)12-6-18-13(8-16,19-7-12)9-3-10(14)5-11(15)4-9/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile?
2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile has a molecular weight of 333.31 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-5-(dimethylamino)-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 13488494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).