2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid

C15H18O4S — CID 54411996

IUPAC2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(CSC(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-3-8-19-14-6-4-12(5-7-14)9-13(15(17)18)10-20-11(2)16/h4-7,9H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyVUUGKUSUPKIEIL-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.22
Rot. Bonds7

About 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid

2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid (PubChem CID 54411996) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
PubChem CID54411996
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(CSC(C)=O)C(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-3-8-19-14-6-4-12(5-7-14)9-13(15(17)18)10-20-11(2)16/h4-7,9H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyVUUGKUSUPKIEIL-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
CID 86750592
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
CID 69029327
2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54537556
(2E)-2-[(4-propoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687772
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
2-(4-aminophenyl)-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 54230127
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487

Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid (CID 54411996) is 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(C=C(CSC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is VUUGKUSUPKIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-3-8-19-14-6-4-12(5-7-14)9-13(15(17)18)10-20-11(2)16/h4-7,9H,3,8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 294.37 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54411996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).