(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one

C20H18OS — CID 6142865

IUPAC(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one
SMILESCc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C20H18OS/c1-14-5-3-7-16(9-14)11-18-13-22-19(20(18)21)12-17-8-4-6-15(2)10-17/h3-12H,13H2,1-2H3/b18-11+,19-12-
InChIKeyFTTVEJUDKAEMHH-MZTKBTAGSA-N
MW306.43 g/mol
LogP5.04
Rot. Bonds2

About (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one

(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one (PubChem CID 6142865) has the molecular formula C20H18OS and a molecular weight of 306.43 g/mol. Its IUPAC name is (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one
PubChem CID6142865
Molecular FormulaC20H18OS
Molecular Weight306.43 g/mol
Exact Mass306.11
IUPAC Name(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one
SMILESCc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1
InChIInChI=1S/C20H18OS/c1-14-5-3-7-16(9-14)11-18-13-22-19(20(18)21)12-17-8-4-6-15(2)10-17/h3-12H,13H2,1-2H3/b18-11+,19-12-
InChIKeyFTTVEJUDKAEMHH-MZTKBTAGSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.43
LogP ≤ 55.04
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 (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one (CID 6142865) is (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one is Cc1cccc(/C=C2\CS/C(=C\c3cccc(C)c3)C2=O)c1.
What is the InChIKey of (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one?
The InChIKey is FTTVEJUDKAEMHH-MZTKBTAGSA-N. The full InChI is InChI=1S/C20H18OS/c1-14-5-3-7-16(9-14)11-18-13-22-19(20(18)21)12-17-8-4-6-15(2)10-17/h3-12H,13H2,1-2H3/b18-11+,19-12-.
What are the key properties of (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one?
(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one has a molecular weight of 306.43 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one is sourced from PubChem (CID 6142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).