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

C18H12Cl2OS — CID 2799503

IUPAC2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
SMILESO=C1C(=Cc2ccccc2Cl)CSC1=Cc1ccccc1Cl
InChIInChI=1S/C18H12Cl2OS/c19-15-7-3-1-5-12(15)9-14-11-22-17(18(14)21)10-13-6-2-4-8-16(13)20/h1-10H,11H2
InChIKeyJAUUZNLIXJARRT-UHFFFAOYSA-N
MW347.27 g/mol
LogP5.73
Rot. Bonds2

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

2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one (PubChem CID 2799503) has the molecular formula C18H12Cl2OS and a molecular weight of 347.27 g/mol. Its IUPAC name is 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
PubChem CID2799503
Molecular FormulaC18H12Cl2OS
Molecular Weight347.27 g/mol
Exact Mass346.00
IUPAC Name2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one
SMILESO=C1C(=Cc2ccccc2Cl)CSC1=Cc1ccccc1Cl
InChIInChI=1S/C18H12Cl2OS/c19-15-7-3-1-5-12(15)9-14-11-22-17(18(14)21)10-13-6-2-4-8-16(13)20/h1-10H,11H2
InChIKeyJAUUZNLIXJARRT-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.27
LogP ≤ 55.73
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

(2Z,5E)-2,5-bis[(2-chlorophenyl)methylidene]cyclopentan-1-one
CID 20834767
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
CID 46246656
(2E,6E)-2,6-bis[(2-chlorophenyl)methylidene]-4-phenylcyclohexan-1-one
CID 24938432
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
CID 5374995
(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351
(3Z,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2391418
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(5E)-5-[(2-chlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2203940
3-[(2-chlorophenyl)methylidene]piperidin-4-one
CID 175300543

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one?
The IUPAC name of 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one (CID 2799503) is 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one.
What is the SMILES notation for 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one?
The canonical SMILES for 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one is O=C1C(=Cc2ccccc2Cl)CSC1=Cc1ccccc1Cl.
What is the InChIKey of 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one?
The InChIKey is JAUUZNLIXJARRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2OS/c19-15-7-3-1-5-12(15)9-14-11-22-17(18(14)21)10-13-6-2-4-8-16(13)20/h1-10H,11H2.
What are the key properties of 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one?
2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one has a molecular weight of 347.27 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2-chlorophenyl)methylidene]thiolan-3-one is sourced from PubChem (CID 2799503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).