2-[(4-methoxyphenyl)methylidene]thietan-3-one

C11H10O2S — CID 131881209

IUPAC2-[(4-methoxyphenyl)methylidene]thietan-3-one
SMILESCOc1ccc(C=C2SCC2=O)cc1
InChIInChI=1S/C11H10O2S/c1-13-9-4-2-8(3-5-9)6-11-10(12)7-14-11/h2-6H,7H2,1H3
InChIKeyDRSZCBYQCQBTSD-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.35
Rot. Bonds2

About 2-[(4-methoxyphenyl)methylidene]thietan-3-one

2-[(4-methoxyphenyl)methylidene]thietan-3-one (PubChem CID 131881209) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]thietan-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]thietan-3-one
PubChem CID131881209
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name2-[(4-methoxyphenyl)methylidene]thietan-3-one
SMILESCOc1ccc(C=C2SCC2=O)cc1
InChIInChI=1S/C11H10O2S/c1-13-9-4-2-8(3-5-9)6-11-10(12)7-14-11/h2-6H,7H2,1H3
InChIKeyDRSZCBYQCQBTSD-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1365504
(5Z)-2-imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135634856
(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837372
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
(5E)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277906
(2E,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505964
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 5411248
(5Z)-3-tert-butyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136098
(5E)-5-[(4-methoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217318
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
(5E)-5-[(4-methoxyphenyl)methylidene]oxolan-2-one
CID 15722634
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]thietan-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]thietan-3-one (CID 131881209) is 2-[(4-methoxyphenyl)methylidene]thietan-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]thietan-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]thietan-3-one is COc1ccc(C=C2SCC2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]thietan-3-one?
The InChIKey is DRSZCBYQCQBTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-13-9-4-2-8(3-5-9)6-11-10(12)7-14-11/h2-6H,7H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]thietan-3-one?
2-[(4-methoxyphenyl)methylidene]thietan-3-one has a molecular weight of 206.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]thietan-3-one is sourced from PubChem (CID 131881209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).