5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one

C21H20O2S2 — CID 159223173

IUPAC5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one
SMILESC=C1CC(=O)C(=Cc2ccccc2OCCSc2ccc(C)cc2)S1
InChIInChI=1S/C21H20O2S2/c1-15-7-9-18(10-8-15)24-12-11-23-20-6-4-3-5-17(20)14-21-19(22)13-16(2)25-21/h3-10,14H,2,11-13H2,1H3
InChIKeyODTXWBRFXJGCFT-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.73
Rot. Bonds6

About 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one

5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one (PubChem CID 159223173) has the molecular formula C21H20O2S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one.

Molecular Properties

Compound Name5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one
PubChem CID159223173
Molecular FormulaC21H20O2S2
Molecular Weight368.52 g/mol
Exact Mass368.09
IUPAC Name5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one
SMILESC=C1CC(=O)C(=Cc2ccccc2OCCSc2ccc(C)cc2)S1
InChIInChI=1S/C21H20O2S2/c1-15-7-9-18(10-8-15)24-12-11-23-20-6-4-3-5-17(20)14-21-19(22)13-16(2)25-21/h3-10,14H,2,11-13H2,1H3
InChIKeyODTXWBRFXJGCFT-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-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

1-[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3254716
2-amino-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895390
(5Z)-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2272454
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870130
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277736
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5Z)-2-amino-5-[[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278188
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16634203
(5E)-5-[(2-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1327232

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one?
The IUPAC name of 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one (CID 159223173) is 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one.
What is the SMILES notation for 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one?
The canonical SMILES for 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one is C=C1CC(=O)C(=Cc2ccccc2OCCSc2ccc(C)cc2)S1.
What is the InChIKey of 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one?
The InChIKey is ODTXWBRFXJGCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S2/c1-15-7-9-18(10-8-15)24-12-11-23-20-6-4-3-5-17(20)14-21-19(22)13-16(2)25-21/h3-10,14H,2,11-13H2,1H3.
What are the key properties of 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one?
5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one has a molecular weight of 368.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-2-[[2-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]thiolan-3-one is sourced from PubChem (CID 159223173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).