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

C15H19NS2 — CID 10039485

IUPAC4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile
SMILESCC(C)(C)C1CSC(c2ccc(C#N)cc2)SC1
InChIInChI=1S/C15H19NS2/c1-15(2,3)13-9-17-14(18-10-13)12-6-4-11(8-16)5-7-12/h4-7,13-14H,9-10H2,1-3H3
InChIKeyJBVUMTNJGGTVQA-UHFFFAOYSA-N
MW277.46 g/mol
LogP4.70
Rot. Bonds1

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

4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile (PubChem CID 10039485) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile
PubChem CID10039485
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile
SMILESCC(C)(C)C1CSC(c2ccc(C#N)cc2)SC1
InChIInChI=1S/C15H19NS2/c1-15(2,3)13-9-17-14(18-10-13)12-6-4-11(8-16)5-7-12/h4-7,13-14H,9-10H2,1-3H3
InChIKeyJBVUMTNJGGTVQA-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 54.70
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-1,3-dithian-2-yl)benzonitrile?
The IUPAC name of 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile (CID 10039485) is 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile?
The canonical SMILES for 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile is CC(C)(C)C1CSC(c2ccc(C#N)cc2)SC1.
What is the InChIKey of 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile?
The InChIKey is JBVUMTNJGGTVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS2/c1-15(2,3)13-9-17-14(18-10-13)12-6-4-11(8-16)5-7-12/h4-7,13-14H,9-10H2,1-3H3.
What are the key properties of 4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile?
4-(5-tert-butyl-1,3-dithian-2-yl)benzonitrile has a molecular weight of 277.46 g/mol, XLogP of 4.70, 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-1,3-dithian-2-yl)benzonitrile is sourced from PubChem (CID 10039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).