S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

C14H17NO3S — CID 171875935

IUPACS-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H17NO3S/c1-9-7-11(3-4-12(9)8-15)14(18)13(17)5-6-19-10(2)16/h3-4,7,13-14,17-18H,5-6H2,1-2H3
InChIKeyCNSBIINMOSWAGN-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.93
Rot. Bonds5

About S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875935) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875935
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameS-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C14H17NO3S/c1-9-7-11(3-4-12(9)8-15)14(18)13(17)5-6-19-10(2)16/h3-4,7,13-14,17-18H,5-6H2,1-2H3
InChIKeyCNSBIINMOSWAGN-UHFFFAOYSA-N
XLogP1.93
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(6-amino-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876018
S-[4-[4-(2-cyanoacetyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876584
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
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-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875935) is S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc(C#N)c(C)c1.
What is the InChIKey of S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is CNSBIINMOSWAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9-7-11(3-4-12(9)8-15)14(18)13(17)5-6-19-10(2)16/h3-4,7,13-14,17-18H,5-6H2,1-2H3.
What are the key properties of S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 279.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).