4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile

C16H21NO4S2 — CID 10383578

IUPAC4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#N)cc2)S(=O)(=O)C1
InChIInChI=1S/C16H21NO4S2/c1-15(2,3)14-10-22(18,19)16(4,23(20,21)11-14)13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3
InChIKeyMGTVULONPCDLHC-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.24
Rot. Bonds1

About 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile

4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile (PubChem CID 10383578) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile
PubChem CID10383578
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile
SMILESCC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#N)cc2)S(=O)(=O)C1
InChIInChI=1S/C16H21NO4S2/c1-15(2,3)14-10-22(18,19)16(4,23(20,21)11-14)13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3
InChIKeyMGTVULONPCDLHC-UHFFFAOYSA-N
XLogP2.24
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile?
The IUPAC name of 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile (CID 10383578) is 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile?
The canonical SMILES for 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile is CC(C)(C)C1CS(=O)(=O)C(C)(c2ccc(C#N)cc2)S(=O)(=O)C1.
What is the InChIKey of 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile?
The InChIKey is MGTVULONPCDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-15(2,3)14-10-22(18,19)16(4,23(20,21)11-14)13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3.
What are the key properties of 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile?
4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile has a molecular weight of 355.48 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methyl-1,1,3,3-tetraoxo-1,3-dithian-2-yl)benzonitrile is sourced from PubChem (CID 10383578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).