(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one

C16H11BrO3S — CID 17422168

IUPAC(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H11BrO3S/c17-13-5-3-4-11(9-13)8-12-10-21(19,20)15-7-2-1-6-14(15)16(12)18/h1-9H,10H2/b12-8+
InChIKeySHWFMZGGLDEGQT-XYOKQWHBSA-N
MW363.23 g/mol
LogP3.50
Rot. Bonds1

About (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one

(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one (PubChem CID 17422168) has the molecular formula C16H11BrO3S and a molecular weight of 363.23 g/mol. Its IUPAC name is (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
PubChem CID17422168
Molecular FormulaC16H11BrO3S
Molecular Weight363.23 g/mol
Exact Mass361.96
IUPAC Name(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
SMILESO=C1/C(=C/c2cccc(Br)c2)CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H11BrO3S/c17-13-5-3-4-11(9-13)8-12-10-21(19,20)15-7-2-1-6-14(15)16(12)18/h1-9H,10H2/b12-8+
InChIKeySHWFMZGGLDEGQT-XYOKQWHBSA-N
XLogP3.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one?
The IUPAC name of (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one (CID 17422168) is (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one.
What is the SMILES notation for (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one?
The canonical SMILES for (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one is O=C1/C(=C/c2cccc(Br)c2)CS(=O)(=O)c2ccccc21.
What is the InChIKey of (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one?
The InChIKey is SHWFMZGGLDEGQT-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H11BrO3S/c17-13-5-3-4-11(9-13)8-12-10-21(19,20)15-7-2-1-6-14(15)16(12)18/h1-9H,10H2/b12-8+.
What are the key properties of (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one?
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one has a molecular weight of 363.23 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 17422168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).