(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H23F3N2S — CID 40900799

IUPAC(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@@H](C(C)(C)C)CC2
InChIInChI=1S/C18H23F3N2S/c1-5-8-24-16-13(10-22)15(18(19,20)21)12-9-11(17(2,3)4)6-7-14(12)23-16/h11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyPQZVHUZQJJEIAT-NSHDSACASA-N
MW356.46 g/mol
LogP5.63
Rot. Bonds3

About (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 40900799) has the molecular formula C18H23F3N2S and a molecular weight of 356.46 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID40900799
Molecular FormulaC18H23F3N2S
Molecular Weight356.46 g/mol
Exact Mass356.15
IUPAC Name(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@@H](C(C)(C)C)CC2
InChIInChI=1S/C18H23F3N2S/c1-5-8-24-16-13(10-22)15(18(19,20)21)12-9-11(17(2,3)4)6-7-14(12)23-16/h11H,5-9H2,1-4H3/t11-/m0/s1
InChIKeyPQZVHUZQJJEIAT-NSHDSACASA-N
XLogP5.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 40900799) is (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCSc1nc2c(c(C(F)(F)F)c1C#N)C[C@@H](C(C)(C)C)CC2.
What is the InChIKey of (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PQZVHUZQJJEIAT-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F3N2S/c1-5-8-24-16-13(10-22)15(18(19,20)21)12-9-11(17(2,3)4)6-7-14(12)23-16/h11H,5-9H2,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 356.46 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-propylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 40900799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).