methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate

C13H14O4S — CID 54538284

IUPACmethyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate
SMILESCOC=C(Sc1cccc(C(C)=O)c1)C(=O)OC
InChIInChI=1S/C13H14O4S/c1-9(14)10-5-4-6-11(7-10)18-12(8-16-2)13(15)17-3/h4-8H,1-3H3
InChIKeyZBICVVQANJFAIW-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate

methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate (PubChem CID 54538284) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate
PubChem CID54538284
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate
SMILESCOC=C(Sc1cccc(C(C)=O)c1)C(=O)OC
InChIInChI=1S/C13H14O4S/c1-9(14)10-5-4-6-11(7-10)18-12(8-16-2)13(15)17-3/h4-8H,1-3H3
InChIKeyZBICVVQANJFAIW-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.64
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

methyl 2-(3-acetyl-N-methylanilino)-3-methoxyprop-2-enoate
CID 54423458
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
methyl 3-hydroxy-2-(3-phenylphenyl)sulfanylprop-2-enoate
CID 131715853
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl 3-acetylbenzoate
CID 15094405
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 71472937
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
methyl 2-(3-hydroxyphenyl)-3-methoxyprop-2-enoate
CID 54308032
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate (CID 54538284) is methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate is COC=C(Sc1cccc(C(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate?
The InChIKey is ZBICVVQANJFAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(14)10-5-4-6-11(7-10)18-12(8-16-2)13(15)17-3/h4-8H,1-3H3.
What are the key properties of methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate?
methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate has a molecular weight of 266.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetylphenyl)sulfanyl-3-methoxyprop-2-enoate is sourced from PubChem (CID 54538284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).