(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one

C19H14Br2OS — CID 92857916

IUPAC(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)CSC/C1=C/c1cccc(Br)c1
InChIInChI=1S/C19H14Br2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7-,16-8-
InChIKeyHGFNERWBYXJBFK-DUGOVBPYSA-N
MW450.20 g/mol
LogP5.99
Rot. Bonds2

About (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one

(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one (PubChem CID 92857916) has the molecular formula C19H14Br2OS and a molecular weight of 450.20 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
PubChem CID92857916
Molecular FormulaC19H14Br2OS
Molecular Weight450.20 g/mol
Exact Mass447.91
IUPAC Name(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
SMILESO=C1/C(=C\c2cccc(Br)c2)CSC/C1=C/c1cccc(Br)c1
InChIInChI=1S/C19H14Br2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7-,16-8-
InChIKeyHGFNERWBYXJBFK-DUGOVBPYSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.20
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(3-bromophenyl)methylidene]thieno[2,3-b]thiopyran-4-one
CID 1488878
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
CID 139486645
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
(3Z)-3-[(3-bromophenyl)methylidene]-1,1-dioxothiochromen-4-one
CID 17422168
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
CID 52771945
(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
CID 92531589
(3E,5Z)-3,5-bis(thiophen-3-ylmethylidene)thian-4-one
CID 47006177
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
1-bromo-3-(cyclohexylidenemethyl)benzene
CID 121281167
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one (CID 92857916) is (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one is O=C1/C(=C\c2cccc(Br)c2)CSC/C1=C/c1cccc(Br)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one?
The InChIKey is HGFNERWBYXJBFK-DUGOVBPYSA-N. The full InChI is InChI=1S/C19H14Br2OS/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7-,16-8-.
What are the key properties of (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one?
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one has a molecular weight of 450.20 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one is sourced from PubChem (CID 92857916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).