(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone

C19H14FNOS3 — CID 1102979

IUPAC(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccc(F)c1
InChIInChI=1S/C19H14FNOS3/c1-19(2)16-15(18(23)25-24-16)13-8-3-4-9-14(13)21(19)17(22)11-6-5-7-12(20)10-11/h3-10H,1-2H3
InChIKeyYPGDUKCXLQQFKD-UHFFFAOYSA-N
MW387.53 g/mol
LogP6.24
Rot. Bonds1

About (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone

(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone (PubChem CID 1102979) has the molecular formula C19H14FNOS3 and a molecular weight of 387.53 g/mol. Its IUPAC name is (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
PubChem CID1102979
Molecular FormulaC19H14FNOS3
Molecular Weight387.53 g/mol
Exact Mass387.02
IUPAC Name(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
SMILESCC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccc(F)c1
InChIInChI=1S/C19H14FNOS3/c1-19(2)16-15(18(23)25-24-16)13-8-3-4-9-14(13)21(19)17(22)11-6-5-7-12(20)10-11/h3-10H,1-2H3
InChIKeyYPGDUKCXLQQFKD-UHFFFAOYSA-N
XLogP6.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone with MolForge

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Related Compounds

(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 997432
(8-fluoro-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-methoxyphenyl)methanone
CID 23968333
(3-ethoxyphenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 3119248
2-(1,2-benzoxazol-3-ylsulfanyl)-1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 23906109
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
CID 1105469
diethyl 2-[1-(3-fluorobenzoyl)-2,2,6-trimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 3096510
4-(3-fluorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 3159804
[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
CID 50743898
2-chloro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)propan-1-one
CID 3370833
dimethyl 2-[1-(3-fluorobenzoyl)-8-methoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 2865976
(3-fluorophenyl)-(4-hydroxy-4-methyl-2,3-dihydroquinolin-1-yl)methanone
CID 110709583
(4,4-dimethyl-1,3-oxazolidin-3-yl)-(3-fluorophenyl)methanone
CID 110740612

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone (CID 1102979) is (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone is CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccc(F)c1.
What is the InChIKey of (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone?
The InChIKey is YPGDUKCXLQQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNOS3/c1-19(2)16-15(18(23)25-24-16)13-8-3-4-9-14(13)21(19)17(22)11-6-5-7-12(20)10-11/h3-10H,1-2H3.
What are the key properties of (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone?
(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone has a molecular weight of 387.53 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 1102979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).