1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one

C15H14O2S2 — CID 78905959

IUPAC1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccsc2)ccc1SC
InChIInChI=1S/C15H14O2S2/c1-17-14-9-12(4-6-15(14)18-2)13(16)5-3-11-7-8-19-10-11/h3-10H,1-2H3
InChIKeySXGVKMRQZYRNNJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.37
Rot. Bonds5

About 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one

1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 78905959) has the molecular formula C15H14O2S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
PubChem CID78905959
Molecular FormulaC15H14O2S2
Molecular Weight290.41 g/mol
Exact Mass290.04
IUPAC Name1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccsc2)ccc1SC
InChIInChI=1S/C15H14O2S2/c1-17-14-9-12(4-6-15(14)18-2)13(16)5-3-11-7-8-19-10-11/h3-10H,1-2H3
InChIKeySXGVKMRQZYRNNJ-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75853663
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(3-methoxy-4-methylsulfanylphenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 52803441
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
(E)-3-(3-fluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311902
1-(3-methoxy-4-methylsulfanylphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75923420
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
2-[[2-methoxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]phenyl]methylsulfanyl]acetate
CID 7598200
3-(2,3-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 72689037
1-(3-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one (CID 78905959) is 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one is COc1cc(C(=O)C=Cc2ccsc2)ccc1SC.
What is the InChIKey of 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one?
The InChIKey is SXGVKMRQZYRNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S2/c1-17-14-9-12(4-6-15(14)18-2)13(16)5-3-11-7-8-19-10-11/h3-10H,1-2H3.
What are the key properties of 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one?
1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 290.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylsulfanylphenyl)-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 78905959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).