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

C16H21NS2 — CID 10062890

IUPAC4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C16H21NS2/c1-15(2,3)14-10-18-16(4,19-11-14)13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3
InChIKeyKOMMUKAXABZBBC-UHFFFAOYSA-N
MW291.49 g/mol
LogP4.87
Rot. Bonds1

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

4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile (PubChem CID 10062890) has the molecular formula C16H21NS2 and a molecular weight of 291.49 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
PubChem CID10062890
Molecular FormulaC16H21NS2
Molecular Weight291.49 g/mol
Exact Mass291.11
IUPAC Name4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)SCC(C(C)(C)C)CS1
InChIInChI=1S/C16H21NS2/c1-15(2,3)14-10-18-16(4,19-11-14)13-7-5-12(9-17)6-8-13/h5-8,14H,10-11H2,1-4H3
InChIKeyKOMMUKAXABZBBC-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile?
The IUPAC name of 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile (CID 10062890) is 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile?
The canonical SMILES for 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile is CC1(c2ccc(C#N)cc2)SCC(C(C)(C)C)CS1.
What is the InChIKey of 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile?
The InChIKey is KOMMUKAXABZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS2/c1-15(2,3)14-10-18-16(4,19-11-14)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-1,3-dithian-2-yl)benzonitrile?
4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile has a molecular weight of 291.49 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methyl-1,3-dithian-2-yl)benzonitrile is sourced from PubChem (CID 10062890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).