(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one

C21H20OS — CID 15567512

IUPAC(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
SMILESCc1ccccc1/C=C1\CSC/C(=C\c2ccccc2C)C1=O
InChIInChI=1S/C21H20OS/c1-15-7-3-5-9-17(15)11-19-13-23-14-20(21(19)22)12-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3/b19-11+,20-12+
InChIKeySUBKLZGWARKOBF-AYKLPDECSA-N
MW320.46 g/mol
LogP5.09
Rot. Bonds2

About (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one

(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one (PubChem CID 15567512) has the molecular formula C21H20OS and a molecular weight of 320.46 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
PubChem CID15567512
Molecular FormulaC21H20OS
Molecular Weight320.46 g/mol
Exact Mass320.12
IUPAC Name(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one
SMILESCc1ccccc1/C=C1\CSC/C(=C\c2ccccc2C)C1=O
InChIInChI=1S/C21H20OS/c1-15-7-3-5-9-17(15)11-19-13-23-14-20(21(19)22)12-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3/b19-11+,20-12+
InChIKeySUBKLZGWARKOBF-AYKLPDECSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.46
LogP ≤ 55.09
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 (3Z,5Z)-3,5-bis[(2-methylphenyl)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

(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
CID 2427469
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
(2E,6E)-4-tert-butyl-3-methyl-2,6-bis[(2-methylphenyl)methylidene]cyclohexan-1-one
CID 134880193
(3Z,5Z)-3,5-bis[(3-bromo-2-butoxyphenyl)methylidene]thian-4-one
CID 118099439
(5E)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2302246
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
(3Z,5Z)-3-[[3-(hydroxymethyl)-2-methoxy-4-methylphenyl]methylidene]-5-[(2,3,4-trimethoxyphenyl)methylidene]thian-4-one
CID 118672450
9,10-bis[(2-methylphenyl)methylidene]anthracene
CID 10738810
(3E,5Z)-3,5-bis(thiophen-3-ylmethylidene)thian-4-one
CID 47006177
(2Z)-2-[(2-methylphenyl)methylidene]-1-benzoselenophen-3-one
CID 135051676
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
CID 2799503

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one (CID 15567512) is (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one is Cc1ccccc1/C=C1\CSC/C(=C\c2ccccc2C)C1=O.
What is the InChIKey of (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one?
The InChIKey is SUBKLZGWARKOBF-AYKLPDECSA-N. The full InChI is InChI=1S/C21H20OS/c1-15-7-3-5-9-17(15)11-19-13-23-14-20(21(19)22)12-18-10-6-4-8-16(18)2/h3-12H,13-14H2,1-2H3/b19-11+,20-12+.
What are the key properties of (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one?
(3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one has a molecular weight of 320.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(2-methylphenyl)methylidene]thian-4-one is sourced from PubChem (CID 15567512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).