methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate

C13H14O4S — CID 46906488

IUPACmethyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate
SMILESCCOC(=O)/C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C13H14O4S/c1-3-17-12(14)8-9-18-11-7-5-4-6-10(11)13(15)16-2/h4-9H,3H2,1-2H3/b9-8-
InChIKeyVCBZDYRPMUWHRP-HJWRWDBZSA-N
MW266.32 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate

methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate (PubChem CID 46906488) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate
PubChem CID46906488
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate
SMILESCCOC(=O)/C=C\Sc1ccccc1C(=O)OC
InChIInChI=1S/C13H14O4S/c1-3-17-12(14)8-9-18-11-7-5-4-6-10(11)13(15)16-2/h4-9H,3H2,1-2H3/b9-8-
InChIKeyVCBZDYRPMUWHRP-HJWRWDBZSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate (CID 46906488) is methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate is CCOC(=O)/C=C\Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate?
The InChIKey is VCBZDYRPMUWHRP-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14O4S/c1-3-17-12(14)8-9-18-11-7-5-4-6-10(11)13(15)16-2/h4-9H,3H2,1-2H3/b9-8-.
What are the key properties of methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate?
methyl 2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate 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-[(Z)-3-ethoxy-3-oxoprop-1-enyl]sulfanylbenzoate is sourced from PubChem (CID 46906488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).