(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]

C19H27NS — CID 848870

IUPAC(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]
SMILESCC(C)(C)C1=Nc2ccccc2[C@@]2(C1)SC(C)(C)C2(C)C
InChIInChI=1S/C19H27NS/c1-16(2,3)15-12-19(17(4,5)18(6,7)21-19)13-10-8-9-11-14(13)20-15/h8-11H,12H2,1-7H3/t19-/m1/s1
InChIKeyVUKXDILOJWRJAX-LJQANCHMSA-N
MW301.50 g/mol
LogP5.96
Rot. Bonds

About (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]

(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane] (PubChem CID 848870) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane].

Molecular Properties

Compound Name(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]
PubChem CID848870
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]
SMILESCC(C)(C)C1=Nc2ccccc2[C@@]2(C1)SC(C)(C)C2(C)C
InChIInChI=1S/C19H27NS/c1-16(2,3)15-12-19(17(4,5)18(6,7)21-19)13-10-8-9-11-14(13)20-15/h8-11H,12H2,1-7H3/t19-/m1/s1
InChIKeyVUKXDILOJWRJAX-LJQANCHMSA-N
XLogP5.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]?
The IUPAC name of (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane] (CID 848870) is (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane].
What is the SMILES notation for (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]?
The canonical SMILES for (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane] is CC(C)(C)C1=Nc2ccccc2[C@@]2(C1)SC(C)(C)C2(C)C.
What is the InChIKey of (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]?
The InChIKey is VUKXDILOJWRJAX-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27NS/c1-16(2,3)15-12-19(17(4,5)18(6,7)21-19)13-10-8-9-11-14(13)20-15/h8-11H,12H2,1-7H3/t19-/m1/s1.
What are the key properties of (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]?
(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane] has a molecular weight of 301.50 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane] is sourced from PubChem (CID 848870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).