S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate

C13H16N2O4S — CID 171876094

IUPACS-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O4S/c1-7(16)20-5-4-11(17)12(18)8-2-3-9-10(6-8)15-13(19)14-9/h2-3,6,11-12,17-18H,4-5H2,1H3,(H2,14,15,19)
InChIKeyPZGMBZWONBPCMA-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.92
Rot. Bonds5

About S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate (PubChem CID 171876094) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
PubChem CID171876094
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameS-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N2O4S/c1-7(16)20-5-4-11(17)12(18)8-2-3-9-10(6-8)15-13(19)14-9/h2-3,6,11-12,17-18H,4-5H2,1H3,(H2,14,15,19)
InChIKeyPZGMBZWONBPCMA-UHFFFAOYSA-N
XLogP0.92
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
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-oxo-3,4-dihydro-1H-quinolin-6-yl)butyl] ethanethioate
CID 171876672
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[3,4-dihydroxy-4-(1H-pyrazolo[4,5-b]pyridin-6-yl)butyl] ethanethioate
CID 171876062
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate (CID 171876094) is S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate?
The InChIKey is PZGMBZWONBPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(16)20-5-4-11(17)12(18)8-2-3-9-10(6-8)15-13(19)14-9/h2-3,6,11-12,17-18H,4-5H2,1H3,(H2,14,15,19).
What are the key properties of S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate has a molecular weight of 296.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate is sourced from PubChem (CID 171876094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).