(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol

C16H21NS — CID 82448688

IUPAC(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol
SMILESCc1cc(C)c2c(CS)cc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H21NS/c1-10-6-11(2)15-12(9-18)8-14(16(3,4)5)17-13(15)7-10/h6-8,18H,9H2,1-5H3
InChIKeyVQYQGOMNOHCDGZ-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.58
Rot. Bonds1

About (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol

(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol (PubChem CID 82448688) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol
PubChem CID82448688
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol
SMILESCc1cc(C)c2c(CS)cc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H21NS/c1-10-6-11(2)15-12(9-18)8-14(16(3,4)5)17-13(15)7-10/h6-8,18H,9H2,1-5H3
InChIKeyVQYQGOMNOHCDGZ-UHFFFAOYSA-N
XLogP4.58
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-tert-butyl-5,7-dimethylquinolin-4-yl)methyl]-2-methoxyethanamine
CID 82448681
2-(2-tert-butyl-5,7-dimethylquinolin-4-yl)propan-2-ol
CID 82448690
2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide
CID 82448696
2-methyl-2-(4,5,7-trimethylquinolin-2-yl)propanoic acid
CID 84636605
(2-tert-butyl-6,8-dimethylquinolin-4-yl)methanamine
CID 82448590
9-tert-butyl-1,3,7-trimethylacridine
CID 159196229
1-(2-tert-butyl-6,8-dimethylquinolin-4-yl)-N-methylmethanamine
CID 82448573
N-[(2,5,7-trimethylquinolin-4-yl)methyl]ethanamine
CID 82448602
2,5,7-trimethyl-N-propylquinolin-4-amine
CID 63479443
5,7-dimethyl-3,4-dipropyl-2-(trifluoromethyl)quinoline
CID 162414301
2-(5,7-dimethyl-2-propan-2-ylquinolin-4-yl)acetonitrile
CID 82448654
6-tert-butyl-3-[(2,4,6-trimethylphenyl)methyl]pyridine-2-carbonitrile
CID 121250670

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol?
The IUPAC name of (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol (CID 82448688) is (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol.
What is the SMILES notation for (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol?
The canonical SMILES for (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol is Cc1cc(C)c2c(CS)cc(C(C)(C)C)nc2c1.
What is the InChIKey of (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol?
The InChIKey is VQYQGOMNOHCDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-10-6-11(2)15-12(9-18)8-14(16(3,4)5)17-13(15)7-10/h6-8,18H,9H2,1-5H3.
What are the key properties of (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol?
(2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol has a molecular weight of 259.42 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dimethylquinolin-4-yl)methanethiol is sourced from PubChem (CID 82448688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).