2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile

C19H22N2S — CID 2742595

IUPAC2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21
InChIInChI=1S/C19H22N2S/c1-18(2)8-9-19(3,4)15-11-13(5-6-14(15)18)16-12-22-17(21-16)7-10-20/h5-6,11-12H,7-9H2,1-4H3
InChIKeyBAJBXBAQQMKCAY-UHFFFAOYSA-N
MW310.47 g/mol
LogP5.23
Rot. Bonds2

About 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile

2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2742595) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID2742595
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21
InChIInChI=1S/C19H22N2S/c1-18(2)8-9-19(3,4)15-11-13(5-6-14(15)18)16-12-22-17(21-16)7-10-20/h5-6,11-12H,7-9H2,1-4H3
InChIKeyBAJBXBAQQMKCAY-UHFFFAOYSA-N
XLogP5.23
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile (CID 2742595) is 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile is CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21.
What is the InChIKey of 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is BAJBXBAQQMKCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-18(2)8-9-19(3,4)15-11-13(5-6-14(15)18)16-12-22-17(21-16)7-10-20/h5-6,11-12H,7-9H2,1-4H3.
What are the key properties of 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile?
2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 310.47 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2742595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).