(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

C14H18O4S — CID 109375672

IUPAC(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOCCSCc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C14H18O4S/c1-17-7-8-19-10-12-9-11(4-6-14(15)16)3-5-13(12)18-2/h3-6,9H,7-8,10H2,1-2H3,(H,15,16)/b6-4+
InChIKeyGEYFKGLSRLVADR-GQCTYLIASA-N
MW282.36 g/mol
LogP2.67
Rot. Bonds8

About (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 109375672) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID109375672
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOCCSCc1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C14H18O4S/c1-17-7-8-19-10-12-9-11(4-6-14(15)16)3-5-13(12)18-2/h3-6,9H,7-8,10H2,1-2H3,(H,15,16)/b6-4+
InChIKeyGEYFKGLSRLVADR-GQCTYLIASA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 107781559
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908760
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 109375672) is (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is COCCSCc1cc(/C=C/C(=O)O)ccc1OC.
What is the InChIKey of (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is GEYFKGLSRLVADR-GQCTYLIASA-N. The full InChI is InChI=1S/C14H18O4S/c1-17-7-8-19-10-12-9-11(4-6-14(15)16)3-5-13(12)18-2/h3-6,9H,7-8,10H2,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).