1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one

C18H17NO2S — CID 14919324

IUPAC1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one
SMILESCOc1ccccc1N1C(=O)C(C)(C)C(=S)c2ccccc21
InChIInChI=1S/C18H17NO2S/c1-18(2)16(22)12-8-4-5-9-13(12)19(17(18)20)14-10-6-7-11-15(14)21-3/h4-11H,1-3H3
InChIKeyNAKXQPSEBLJXPI-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.12
Rot. Bonds2

About 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one

1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one (PubChem CID 14919324) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one
PubChem CID14919324
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one
SMILESCOc1ccccc1N1C(=O)C(C)(C)C(=S)c2ccccc21
InChIInChI=1S/C18H17NO2S/c1-18(2)16(22)12-8-4-5-9-13(12)19(17(18)20)14-10-6-7-11-15(14)21-3/h4-11H,1-3H3
InChIKeyNAKXQPSEBLJXPI-UHFFFAOYSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one?
The IUPAC name of 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one (CID 14919324) is 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one.
What is the SMILES notation for 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one?
The canonical SMILES for 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one is COc1ccccc1N1C(=O)C(C)(C)C(=S)c2ccccc21.
What is the InChIKey of 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one?
The InChIKey is NAKXQPSEBLJXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-18(2)16(22)12-8-4-5-9-13(12)19(17(18)20)14-10-6-7-11-15(14)21-3/h4-11H,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one?
1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one has a molecular weight of 311.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3,3-dimethyl-4-sulfanylidenequinolin-2-one is sourced from PubChem (CID 14919324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).