S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate

C11H14BrNO4S — CID 171876995

IUPACS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C11H14BrNO4S/c1-6(14)18-3-2-9(15)10(16)8-4-7(12)5-13-11(8)17/h4-5,9-10,15-16H,2-3H2,1H3,(H,13,17)
InChIKeySKPBBDWBLDIJRF-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.20
Rot. Bonds5

About S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876995) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876995
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC NameS-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(Br)c[nH]c1=O
InChIInChI=1S/C11H14BrNO4S/c1-6(14)18-3-2-9(15)10(16)8-4-7(12)5-13-11(8)17/h4-5,9-10,15-16H,2-3H2,1H3,(H,13,17)
InChIKeySKPBBDWBLDIJRF-UHFFFAOYSA-N
XLogP1.20
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
CID 170481200
3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanamide
CID 171869274
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
S-[4-[2-chloro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875789
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[4-(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171877042
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171876995) is S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(Br)c[nH]c1=O.
What is the InChIKey of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is SKPBBDWBLDIJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-6(14)18-3-2-9(15)10(16)8-4-7(12)5-13-11(8)17/h4-5,9-10,15-16H,2-3H2,1H3,(H,13,17).
What are the key properties of S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 336.21 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).