2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C16H14F3NOS3 — CID 1105469

IUPAC2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1cc2c(cc1C)N(C(=O)C(F)(F)F)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C16H14F3NOS3/c1-7-5-9-10(6-8(7)2)20(14(21)16(17,18)19)15(3,4)12-11(9)13(22)24-23-12/h5-6H,1-4H3
InChIKeyPSXSNDCBHDQKKY-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.97
Rot. Bonds

About 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 1105469) has the molecular formula C16H14F3NOS3 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID1105469
Molecular FormulaC16H14F3NOS3
Molecular Weight389.49 g/mol
Exact Mass389.02
IUPAC Name2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1cc2c(cc1C)N(C(=O)C(F)(F)F)C(C)(C)c1ssc(=S)c1-2
InChIInChI=1S/C16H14F3NOS3/c1-7-5-9-10(6-8(7)2)20(14(21)16(17,18)19)15(3,4)12-11(9)13(22)24-23-12/h5-6H,1-4H3
InChIKeyPSXSNDCBHDQKKY-UHFFFAOYSA-N
XLogP5.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 1105469) is 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is Cc1cc2c(cc1C)N(C(=O)C(F)(F)F)C(C)(C)c1ssc(=S)c1-2.
What is the InChIKey of 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is PSXSNDCBHDQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NOS3/c1-7-5-9-10(6-8(7)2)20(14(21)16(17,18)19)15(3,4)12-11(9)13(22)24-23-12/h5-6H,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 389.49 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4,4,7,8-tetramethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 1105469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).