methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate

C14H16O4S — CID 10564709

IUPACmethyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)CSc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C14H16O4S/c1-3-18-14(16)10-19-12-7-4-11(5-8-12)6-9-13(15)17-2/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyLMQKAGXCPGTQGU-RMKNXTFCSA-N
MW280.35 g/mol
LogP2.53
Rot. Bonds6

About methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate

methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate (PubChem CID 10564709) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
PubChem CID10564709
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Namemethyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate
SMILESCCOC(=O)CSc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C14H16O4S/c1-3-18-14(16)10-19-12-7-4-11(5-8-12)6-9-13(15)17-2/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyLMQKAGXCPGTQGU-RMKNXTFCSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.53
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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Related Compounds

methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
ethyl 2-[4-(aminomethyl)phenyl]sulfanylacetate
CID 63808556
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfanylacetic acid
CID 54350182
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
CID 6277559
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 25214073
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate (CID 10564709) is methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate is CCOC(=O)CSc1ccc(/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate?
The InChIKey is LMQKAGXCPGTQGU-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-18-14(16)10-19-12-7-4-11(5-8-12)6-9-13(15)17-2/h4-9H,3,10H2,1-2H3/b9-6+.
What are the key properties of methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate?
methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate has a molecular weight of 280.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]prop-2-enoate is sourced from PubChem (CID 10564709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).