(3E,5Z)-3,5-dibenzylidenethian-4-one

C19H16OS — CID 6475000

IUPAC(3E,5Z)-3,5-dibenzylidenethian-4-one
SMILESO=C1/C(=C/c2ccccc2)CSC/C1=C/c1ccccc1
InChIInChI=1S/C19H16OS/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12+
InChIKeyQVYZIRHMCZTVNT-MJZABRMRSA-N
MW292.40 g/mol
LogP4.47
Rot. Bonds2

About (3E,5Z)-3,5-dibenzylidenethian-4-one

(3E,5Z)-3,5-dibenzylidenethian-4-one (PubChem CID 6475000) has the molecular formula C19H16OS and a molecular weight of 292.40 g/mol. Its IUPAC name is (3E,5Z)-3,5-dibenzylidenethian-4-one.

Molecular Properties

Compound Name(3E,5Z)-3,5-dibenzylidenethian-4-one
PubChem CID6475000
Molecular FormulaC19H16OS
Molecular Weight292.40 g/mol
Exact Mass292.09
IUPAC Name(3E,5Z)-3,5-dibenzylidenethian-4-one
SMILESO=C1/C(=C/c2ccccc2)CSC/C1=C/c1ccccc1
InChIInChI=1S/C19H16OS/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12+
InChIKeyQVYZIRHMCZTVNT-MJZABRMRSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.47
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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Related Compounds

1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one
CID 6142865
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
4H-Thiopyran-4-one, 2,6-diphenyl-, 1,1-dioxide
CID 142513
1-(Benzylthio)acetone
CID 82472
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
CID 2470426
(3Z,5Z)-3,5-bis[[3-(trifluoromethyl)phenyl]methylidene]thian-4-one
CID 15567511
(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]thian-4-one
CID 66557027
(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]thian-4-one
CID 66557028
(3Z,5Z)-3,5-bis[(3-fluorophenyl)methylidene]-1,1-dioxothian-4-one
CID 101874168
(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one
CID 118707690

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-dibenzylidenethian-4-one?
The IUPAC name of (3E,5Z)-3,5-dibenzylidenethian-4-one (CID 6475000) is (3E,5Z)-3,5-dibenzylidenethian-4-one.
What is the SMILES notation for (3E,5Z)-3,5-dibenzylidenethian-4-one?
The canonical SMILES for (3E,5Z)-3,5-dibenzylidenethian-4-one is O=C1/C(=C/c2ccccc2)CSC/C1=C/c1ccccc1.
What is the InChIKey of (3E,5Z)-3,5-dibenzylidenethian-4-one?
The InChIKey is QVYZIRHMCZTVNT-MJZABRMRSA-N. The full InChI is InChI=1S/C19H16OS/c20-19-17(11-15-7-3-1-4-8-15)13-21-14-18(19)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12+.
What are the key properties of (3E,5Z)-3,5-dibenzylidenethian-4-one?
(3E,5Z)-3,5-dibenzylidenethian-4-one has a molecular weight of 292.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3,5-dibenzylidenethian-4-one is sourced from PubChem (CID 6475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).