2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H23NOS — CID 112762105

IUPAC2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc2c(c1)CCCN2C(=O)CSC(C)(C)C
InChIInChI=1S/C16H23NOS/c1-12-7-8-14-13(10-12)6-5-9-17(14)15(18)11-19-16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeyYWZASTOIUBUYKY-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.81
Rot. Bonds2

About 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 112762105) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID112762105
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc2c(c1)CCCN2C(=O)CSC(C)(C)C
InChIInChI=1S/C16H23NOS/c1-12-7-8-14-13(10-12)6-5-9-17(14)15(18)11-19-16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3
InChIKeyYWZASTOIUBUYKY-UHFFFAOYSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34225384
2-amino-2-methyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 61264398
2-anilino-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 119685862
3-methyl-5-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 62964343
4-hydroxy-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 79204921
6-amino-4,4-dimethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)hexan-1-one
CID 65293253
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-pyrrolidin-1-ylmethanone
CID 115578642
2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143675185
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-phenylbutan-1-one
CID 112762073
(1-aminocyclobutyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81178918

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 112762105) is 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1ccc2c(c1)CCCN2C(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is YWZASTOIUBUYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-7-8-14-13(10-12)6-5-9-17(14)15(18)11-19-16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 112762105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).