3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one

C16H19NOS — CID 154803450

IUPAC3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one
SMILESCC(C)(C)C(=O)CSCc1cnc2ccccc2c1
InChIInChI=1S/C16H19NOS/c1-16(2,3)15(18)11-19-10-12-8-13-6-4-5-7-14(13)17-9-12/h4-9H,10-11H2,1-3H3
InChIKeyJPWKZQPTJTXRFT-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.08
Rot. Bonds4

About 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one

3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one (PubChem CID 154803450) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one
PubChem CID154803450
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one
SMILESCC(C)(C)C(=O)CSCc1cnc2ccccc2c1
InChIInChI=1S/C16H19NOS/c1-16(2,3)15(18)11-19-10-12-8-13-6-4-5-7-14(13)17-9-12/h4-9H,10-11H2,1-3H3
InChIKeyJPWKZQPTJTXRFT-UHFFFAOYSA-N
XLogP4.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(quinolin-3-ylmethylsulfanyl)propanoic acid
CID 114203513
[3-methoxy-1-(quinolin-3-ylmethylsulfanyl)butan-2-ylidene]-nitrosophosphane
CID 142246163
3-(quinolin-3-ylmethylsulfanyl)butanoic acid
CID 114203431
3-[(3-methoxy-2-nitrosobutyl)sulfanylmethyl]quinoline
CID 91138000
N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
CID 99629161
3-(3,3-dimethylbutyl)quinoline
CID 58808300
quinolin-3-ylmethyl acetate
CID 101032812
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
ethane;3-[[(3R)-3-methoxybutyl]sulfanylmethyl]quinoline;propane
CID 142246165
2-quinolin-3-ylethanol
CID 53403774
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
quinoline;2,2,6,6-tetramethylheptane-3,5-dione
CID 158551998

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one (CID 154803450) is 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one is CC(C)(C)C(=O)CSCc1cnc2ccccc2c1.
What is the InChIKey of 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one?
The InChIKey is JPWKZQPTJTXRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-16(2,3)15(18)11-19-10-12-8-13-6-4-5-7-14(13)17-9-12/h4-9H,10-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one?
3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one has a molecular weight of 273.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(quinolin-3-ylmethylsulfanyl)butan-2-one is sourced from PubChem (CID 154803450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).