methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate

C17H14O4S — CID 54001404

IUPACmethyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate
SMILESCOC=C(C(=O)OC)c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C17H14O4S/c1-19-10-12(17(18)20-2)11-6-5-8-14-16(11)22-15-9-4-3-7-13(15)21-14/h3-10H,1-2H3
InChIKeyKLWOGWNHURMXJU-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.10
Rot. Bonds3

About methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate

methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate (PubChem CID 54001404) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate
PubChem CID54001404
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Namemethyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate
SMILESCOC=C(C(=O)OC)c1cccc2c1Sc1ccccc1O2
InChIInChI=1S/C17H14O4S/c1-19-10-12(17(18)20-2)11-6-5-8-14-16(11)22-15-9-4-3-7-13(15)21-14/h3-10H,1-2H3
InChIKeyKLWOGWNHURMXJU-UHFFFAOYSA-N
XLogP4.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
Methyl 2-(10,10-dioxophenoxathiin-1-yl)-2-oxoacetate
CID 10495759
1-(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-ethanone
CID 10333539
(10,10-Dioxo-10H-10lambda*6*-phenoxathiin-1-yl)-acetic acid
CID 10085601
1-(10,10-Dioxophenoxathiin-1-yl)ethyl acetate
CID 10734310
[2-(10,10-Dioxophenoxathiin-1-yl)-2-oxoethyl] acetate
CID 10782786
1-Phenoxathiin-2-ylethyl acetate
CID 515187
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184
2-(7-Oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde
CID 5272185
3-Acetylphenoxathiin
CID 618023
Acetylphenoxathiin
CID 10705334
Carboxyphenoxathiin
CID 14007269

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate (CID 54001404) is methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate is COC=C(C(=O)OC)c1cccc2c1Sc1ccccc1O2.
What is the InChIKey of methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate?
The InChIKey is KLWOGWNHURMXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-19-10-12(17(18)20-2)11-6-5-8-14-16(11)22-15-9-4-3-7-13(15)21-14/h3-10H,1-2H3.
What are the key properties of methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate?
methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-phenoxathiin-1-ylprop-2-enoate is sourced from PubChem (CID 54001404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).