S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

C15H17NO4S — CID 171876584

IUPACS-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C15H17NO4S/c1-10(17)21-9-7-14(19)15(20)12-4-2-11(3-5-12)13(18)6-8-16/h2-5,14-15,19-20H,6-7,9H2,1H3
InChIKeyCEWKUBKNEGBQGK-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.85
Rot. Bonds7

About S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate

S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876584) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876584
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC NameS-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C15H17NO4S/c1-10(17)21-9-7-14(19)15(20)12-4-2-11(3-5-12)13(18)6-8-16/h2-5,14-15,19-20H,6-7,9H2,1H3
InChIKeyCEWKUBKNEGBQGK-UHFFFAOYSA-N
XLogP1.85
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-(4-carbamimidoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875855
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
S-[4-(4-hexylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876731
S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate (CID 171876584) is S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(C(=O)CC#N)cc1.
What is the InChIKey of S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is CEWKUBKNEGBQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10(17)21-9-7-14(19)15(20)12-4-2-11(3-5-12)13(18)6-8-16/h2-5,14-15,19-20H,6-7,9H2,1H3.
What are the key properties of S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate?
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 307.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).