3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol

C18H29NS — CID 139483688

IUPAC3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol
SMILESCC(C)(C)C1CCc2ccncc2C1C(C)(C)CCS
InChIInChI=1S/C18H29NS/c1-17(2,3)15-7-6-13-8-10-19-12-14(13)16(15)18(4,5)9-11-20/h8,10,12,15-16,20H,6-7,9,11H2,1-5H3
InChIKeyKYJZLUNEMQENQA-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.12
Rot. Bonds3

About 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol

3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol (PubChem CID 139483688) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol.

Molecular Properties

Compound Name3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol
PubChem CID139483688
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol
SMILESCC(C)(C)C1CCc2ccncc2C1C(C)(C)CCS
InChIInChI=1S/C18H29NS/c1-17(2,3)15-7-6-13-8-10-19-12-14(13)16(15)18(4,5)9-11-20/h8,10,12,15-16,20H,6-7,9,11H2,1-5H3
InChIKeyKYJZLUNEMQENQA-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol with MolForge

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Related Compounds

7,8-ditert-butyl-5,6,7,8-tetrahydroisoquinoline
CID 139483291
7-ethyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 59145627
6,7-dihydro-5H-cyclopenta[c]pyridin-7-amine;dihydrochloride
CID 138393726
7-iodo-8-methyl-5,6,7,8-tetrahydroisoquinoline
CID 139478548
7-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine
CID 142220956
(8S)-N,N-dimethyl-5,6,7,8-tetrahydroisoquinolin-8-amine
CID 92846477
1-ethyl-1,2,3,4-tetrahydro-2,7-naphthyridine
CID 83970812
6-tert-butyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 69281677
ethane;(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 170960546
tert-butyl 7-oxo-6,8-dihydro-5H-isoquinoline-8-carboxylate
CID 170917997
N-methyl-1-spiro[6,8-dihydro-5H-isoquinoline-7,1'-cyclopropane]-8-ylmethanamine
CID 112715634
N-cyclopropyl-5,6,7,8-tetrahydroisoquinolin-8-amine
CID 83907169

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol?
The IUPAC name of 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol (CID 139483688) is 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol.
What is the SMILES notation for 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol?
The canonical SMILES for 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol is CC(C)(C)C1CCc2ccncc2C1C(C)(C)CCS.
What is the InChIKey of 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol?
The InChIKey is KYJZLUNEMQENQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-17(2,3)15-7-6-13-8-10-19-12-14(13)16(15)18(4,5)9-11-20/h8,10,12,15-16,20H,6-7,9,11H2,1-5H3.
What are the key properties of 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol?
3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol has a molecular weight of 291.50 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-5,6,7,8-tetrahydroisoquinolin-8-yl)-3-methylbutane-1-thiol is sourced from PubChem (CID 139483688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).