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

C13H16O3S — CID 94233225

IUPAC(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOCCSCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16O3S/c1-16-7-8-17-10-12-4-2-3-11(9-12)5-6-13(14)15/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b6-5+
InChIKeyCONPLYADIZDIPC-AATRIKPKSA-N
MW252.33 g/mol
LogP2.66
Rot. Bonds7

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

(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 94233225) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID94233225
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCOCCSCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16O3S/c1-16-7-8-17-10-12-4-2-3-11(9-12)5-6-13(14)15/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b6-5+
InChIKeyCONPLYADIZDIPC-AATRIKPKSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375672
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112394
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383362
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 94233225) is (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is COCCSCc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is CONPLYADIZDIPC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-7-8-17-10-12-4-2-3-11(9-12)5-6-13(14)15/h2-6,9H,7-8,10H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 252.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).