1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one

C15H14F3NOS — CID 142037150

IUPAC1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1c(C)c2cccc(C(F)(F)F)c2[nH]c1=S
InChIInChI=1S/C15H14F3NOS/c1-3-5-11(20)12-8(2)9-6-4-7-10(15(16,17)18)13(9)19-14(12)21/h4,6-7H,3,5H2,1-2H3,(H,19,21)
InChIKeyJTTVXWHQESHRMT-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.21
Rot. Bonds3

About 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one

1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one (PubChem CID 142037150) has the molecular formula C15H14F3NOS and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one
PubChem CID142037150
Molecular FormulaC15H14F3NOS
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1c(C)c2cccc(C(F)(F)F)c2[nH]c1=S
InChIInChI=1S/C15H14F3NOS/c1-3-5-11(20)12-8(2)9-6-4-7-10(15(16,17)18)13(9)19-14(12)21/h4,6-7H,3,5H2,1-2H3,(H,19,21)
InChIKeyJTTVXWHQESHRMT-UHFFFAOYSA-N
XLogP5.21
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.34
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one?
The IUPAC name of 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one (CID 142037150) is 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one.
What is the SMILES notation for 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one?
The canonical SMILES for 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one is CCCC(=O)c1c(C)c2cccc(C(F)(F)F)c2[nH]c1=S.
What is the InChIKey of 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one?
The InChIKey is JTTVXWHQESHRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS/c1-3-5-11(20)12-8(2)9-6-4-7-10(15(16,17)18)13(9)19-14(12)21/h4,6-7H,3,5H2,1-2H3,(H,19,21).
What are the key properties of 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one?
1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one has a molecular weight of 313.34 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one is sourced from PubChem (CID 142037150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).