6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline

C16H20ClNS — CID 58749670

IUPAC6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline
SMILESCC(C)(C)C1CCc2nc3sc(CCl)cc3cc2C1
InChIInChI=1S/C16H20ClNS/c1-16(2,3)12-4-5-14-10(7-12)6-11-8-13(9-17)19-15(11)18-14/h6,8,12H,4-5,7,9H2,1-3H3
InChIKeyIAOJXPBZAVJTFY-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.19
Rot. Bonds1

About 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline

6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline (PubChem CID 58749670) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline.

Molecular Properties

Compound Name6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline
PubChem CID58749670
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline
SMILESCC(C)(C)C1CCc2nc3sc(CCl)cc3cc2C1
InChIInChI=1S/C16H20ClNS/c1-16(2,3)12-4-5-14-10(7-12)6-11-8-13(9-17)19-15(11)18-14/h6,8,12H,4-5,7,9H2,1-3H3
InChIKeyIAOJXPBZAVJTFY-UHFFFAOYSA-N
XLogP5.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline?
The IUPAC name of 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline (CID 58749670) is 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline.
What is the SMILES notation for 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline?
The canonical SMILES for 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline is CC(C)(C)C1CCc2nc3sc(CCl)cc3cc2C1.
What is the InChIKey of 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline?
The InChIKey is IAOJXPBZAVJTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-16(2,3)12-4-5-14-10(7-12)6-11-8-13(9-17)19-15(11)18-14/h6,8,12H,4-5,7,9H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline?
6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline has a molecular weight of 293.86 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(chloromethyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline is sourced from PubChem (CID 58749670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).