3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile

C16H18N2O4S2 — CID 2256027

IUPAC3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile
SMILESN#CCCC1(CCC#N)S(=O)(=O)CC(c2ccccc2)CS1(=O)=O
InChIInChI=1S/C16H18N2O4S2/c17-10-4-8-16(9-5-11-18)23(19,20)12-15(13-24(16,21)22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-9,12-13H2
InChIKeyHGHZREKIVZXDLR-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.92
Rot. Bonds5

About 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile

3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile (PubChem CID 2256027) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile
PubChem CID2256027
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile
SMILESN#CCCC1(CCC#N)S(=O)(=O)CC(c2ccccc2)CS1(=O)=O
InChIInChI=1S/C16H18N2O4S2/c17-10-4-8-16(9-5-11-18)23(19,20)12-15(13-24(16,21)22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-9,12-13H2
InChIKeyHGHZREKIVZXDLR-UHFFFAOYSA-N
XLogP1.92
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
4-(5-Tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile
CID 10383578
4-[Bis(benzylsulfonyl)methyl]benzonitrile
CID 325647
4-(Benzenesulfonyl)-2-phenylbutanenitrile
CID 3038776
5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
CID 2806128
2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]benzonitrile
CID 70743197
4-Phenylthiane S,S-dioxide
CID 576434
3-Phenylthiane,S,S-dioxide
CID 588992
N,N-Diethyl-2-(1,1,3,3-tetraoxido-5-phenyl-1,3-dithian-2-yl)ethanamine
CID 1241269
3-[4-[[4-(2-Cyanoethylsulfonyl)phenyl]methyl]phenyl]sulfonylpropanenitrile
CID 1712353
Cambridge id 5210667
CID 2054794
8-Phenyl-6,10-dithiaspiro[4.5]decane 6,6,10,10-tetraoxide
CID 6456049

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile (CID 2256027) is 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile is N#CCCC1(CCC#N)S(=O)(=O)CC(c2ccccc2)CS1(=O)=O.
What is the InChIKey of 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile?
The InChIKey is HGHZREKIVZXDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c17-10-4-8-16(9-5-11-18)23(19,20)12-15(13-24(16,21)22)14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-9,12-13H2.
What are the key properties of 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile?
3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile has a molecular weight of 366.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethyl)-1,1,3,3-tetraoxo-5-phenyl-1,3-dithian-2-yl]propanenitrile is sourced from PubChem (CID 2256027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).