methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate

C15H18O4S2 — CID 102176886

IUPACmethyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C(\SCCSCC(=O)OC)c1ccccc1
InChIInChI=1S/C15H18O4S2/c1-18-14(16)10-13(12-6-4-3-5-7-12)21-9-8-20-11-15(17)19-2/h3-7,10H,8-9,11H2,1-2H3/b13-10-
InChIKeyZPPLONGTJWIRFP-RAXLEYEMSA-N
MW326.44 g/mol
LogP2.84
Rot. Bonds8

About methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate

methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate (PubChem CID 102176886) has the molecular formula C15H18O4S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate
PubChem CID102176886
Molecular FormulaC15H18O4S2
Molecular Weight326.44 g/mol
Exact Mass326.06
IUPAC Namemethyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C=C(\SCCSCC(=O)OC)c1ccccc1
InChIInChI=1S/C15H18O4S2/c1-18-14(16)10-13(12-6-4-3-5-7-12)21-9-8-20-11-15(17)19-2/h3-7,10H,8-9,11H2,1-2H3/b13-10-
InChIKeyZPPLONGTJWIRFP-RAXLEYEMSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate (CID 102176886) is methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate is COC(=O)/C=C(\SCCSCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate?
The InChIKey is ZPPLONGTJWIRFP-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H18O4S2/c1-18-14(16)10-13(12-6-4-3-5-7-12)21-9-8-20-11-15(17)19-2/h3-7,10H,8-9,11H2,1-2H3/b13-10-.
What are the key properties of methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate?
methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate has a molecular weight of 326.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-(2-methoxy-2-oxoethyl)sulfanylethylsulfanyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 102176886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).