2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one

C18H16O2S — CID 76878264

IUPAC2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(C=C2Cc3ccccc3C2=O)ccc1SC
InChIInChI=1S/C18H16O2S/c1-20-16-10-12(7-8-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3
InChIKeyTWJYMWHGDCUBDJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.24
Rot. Bonds3

About 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one

2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one (PubChem CID 76878264) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one
PubChem CID76878264
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc(C=C2Cc3ccccc3C2=O)ccc1SC
InChIInChI=1S/C18H16O2S/c1-20-16-10-12(7-8-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3
InChIKeyTWJYMWHGDCUBDJ-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.24
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

1H-Inden-1-one, 2,3-dihydro-2-[(3-methoxyphenyl)methylene]-
CID 367216
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
3-(3-methoxybenzylidene)-1H-indene-1,2(3H)-dione
CID 2057305
2-(3-Methoxybenzylidene)-1H-indene-1,3(2H)-dione
CID 367152
2-(3-Methoxyphenylmethylene)-1-indanone
CID 1550152
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
3-(2,5-Dimethoxyphenyl)-1-[4-(methylsulfanyl)phenyl]-2-propen-1-one
CID 11842566
4-(4-Methoxyphenyl)sulfanylnaphthalene-1,2-dione
CID 85724049
4,6-Dimethoxy-3-(4-methylsulfanylphenyl)-2,3-dihydroinden-1-one
CID 168293407
1-{4-[(Difluoromethyl)sulfanyl]-3-methoxyphenyl}ethan-1-one
CID 47002466
3-Methoxy-4-(methylsulfanyl)benzaldehyde
CID 14361746
1-[3-Methoxy-4-(methylsulfanyl)phenyl]ethan-1-one
CID 47002527

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one?
The IUPAC name of 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one (CID 76878264) is 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one is COc1cc(C=C2Cc3ccccc3C2=O)ccc1SC.
What is the InChIKey of 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one?
The InChIKey is TWJYMWHGDCUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-20-16-10-12(7-8-17(16)21-2)9-14-11-13-5-3-4-6-15(13)18(14)19/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one?
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one has a molecular weight of 296.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 76878264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).