(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'}

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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).