2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one

C20H13F3O3S2 — CID 166441135

IUPAC2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one
SMILESCC(=O)/C(Sc1cc(=O)c2cc(C(F)(F)F)ccc2s1)=C(/O)c1ccccc1
InChIInChI=1S/C20H13F3O3S2/c1-11(24)19(18(26)12-5-3-2-4-6-12)28-17-10-15(25)14-9-13(20(21,22)23)7-8-16(14)27-17/h2-10,26H,1H3/b19-18-
InChIKeyHHICVOUWZOTWEX-HNENSFHCSA-N
MW422.45 g/mol
LogP5.89
Rot. Bonds4

About 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one

2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one (PubChem CID 166441135) has the molecular formula C20H13F3O3S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one.

Molecular Properties

Compound Name2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one
PubChem CID166441135
Molecular FormulaC20H13F3O3S2
Molecular Weight422.45 g/mol
Exact Mass422.03
IUPAC Name2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one
SMILESCC(=O)/C(Sc1cc(=O)c2cc(C(F)(F)F)ccc2s1)=C(/O)c1ccccc1
InChIInChI=1S/C20H13F3O3S2/c1-11(24)19(18(26)12-5-3-2-4-6-12)28-17-10-15(25)14-9-13(20(21,22)23)7-8-16(14)27-17/h2-10,26H,1H3/b19-18-
InChIKeyHHICVOUWZOTWEX-HNENSFHCSA-N
XLogP5.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one?
The IUPAC name of 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one (CID 166441135) is 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one.
What is the SMILES notation for 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one?
The canonical SMILES for 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one is CC(=O)/C(Sc1cc(=O)c2cc(C(F)(F)F)ccc2s1)=C(/O)c1ccccc1.
What is the InChIKey of 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one?
The InChIKey is HHICVOUWZOTWEX-HNENSFHCSA-N. The full InChI is InChI=1S/C20H13F3O3S2/c1-11(24)19(18(26)12-5-3-2-4-6-12)28-17-10-15(25)14-9-13(20(21,22)23)7-8-16(14)27-17/h2-10,26H,1H3/b19-18-.
What are the key properties of 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one?
2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one has a molecular weight of 422.45 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-hydroxy-3-oxo-1-phenylbut-1-en-2-yl]sulfanyl-6-(trifluoromethyl)thiochromen-4-one is sourced from PubChem (CID 166441135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).