S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

C13H17BrO3S — CID 171876954

IUPACS-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrO3S/c1-8-3-4-11(14)10(7-8)13(17)12(16)5-6-18-9(2)15/h3-4,7,12-13,16-17H,5-6H2,1-2H3
InChIKeySLKVILHJHIVHED-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.82
Rot. Bonds5

About S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876954) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876954
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC NameS-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)ccc1Br
InChIInChI=1S/C13H17BrO3S/c1-8-3-4-11(14)10(7-8)13(17)12(16)5-6-18-9(2)15/h3-4,7,12-13,16-17H,5-6H2,1-2H3
InChIKeySLKVILHJHIVHED-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
methyl 4-(4-acetylsulfanyl-1,2-dihydroxybutyl)-3-bromobenzoate
CID 171877032
1-(2-bromo-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171863103
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876995
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
S-[4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875732
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876954) is S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(C)ccc1Br.
What is the InChIKey of S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is SLKVILHJHIVHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-8-3-4-11(14)10(7-8)13(17)12(16)5-6-18-9(2)15/h3-4,7,12-13,16-17H,5-6H2,1-2H3.
What are the key properties of S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 333.25 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).