(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid

C16H20O6S — CID 171876835

IUPAC(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)CCSC(C)=O)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20O6S/c1-10(17)23-8-7-13(18)16(21)12-3-5-14(22-2)11(9-12)4-6-15(19)20/h3-6,9,13,16,18,21H,7-8H2,1-2H3,(H,19,20)/b6-4+
InChIKeyMCNXWVRAJYJXQY-GQCTYLIASA-N
MW340.40 g/mol
LogP1.86
Rot. Bonds8

About (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 171876835) has the molecular formula C16H20O6S and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID171876835
Molecular FormulaC16H20O6S
Molecular Weight340.40 g/mol
Exact Mass340.10
IUPAC Name(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)CCSC(C)=O)cc1/C=C/C(=O)O
InChIInChI=1S/C16H20O6S/c1-10(17)23-8-7-13(18)16(21)12-3-5-14(22-2)11(9-12)4-6-15(19)20/h3-6,9,13,16,18,21H,7-8H2,1-2H3,(H,19,20)/b6-4+
InChIKeyMCNXWVRAJYJXQY-GQCTYLIASA-N
XLogP1.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-fluorophenyl]prop-2-enoic acid
CID 171876740
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171871181
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
CID 170835124
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid (CID 171876835) is (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(C(O)C(O)CCSC(C)=O)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is MCNXWVRAJYJXQY-GQCTYLIASA-N. The full InChI is InChI=1S/C16H20O6S/c1-10(17)23-8-7-13(18)16(21)12-3-5-14(22-2)11(9-12)4-6-15(19)20/h3-6,9,13,16,18,21H,7-8H2,1-2H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 340.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 171876835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).