[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate

C13H17BrO4S — CID 23920371

IUPAC[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C13H17BrO4S/c1-8(4-5-18-12(16)7-19)13(17)10-6-9(14)2-3-11(10)15/h2-3,6,8,13,15,17,19H,4-5,7H2,1H3/t8-,13+/m0/s1
InChIKeyJPHFQCOWWIKFTO-ISVAXAHUSA-N
MW349.25 g/mol
LogP2.69
Rot. Bonds6

About [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate

[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23920371) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
PubChem CID23920371
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Name[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C13H17BrO4S/c1-8(4-5-18-12(16)7-19)13(17)10-6-9(14)2-3-11(10)15/h2-3,6,8,13,15,17,19H,4-5,7H2,1H3/t8-,13+/m0/s1
InChIKeyJPHFQCOWWIKFTO-ISVAXAHUSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate (CID 23920371) is [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate is C[C@@H](CCOC(=O)CS)[C@@H](O)c1cc(Br)ccc1O.
What is the InChIKey of [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is JPHFQCOWWIKFTO-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-8(4-5-18-12(16)7-19)13(17)10-6-9(14)2-3-11(10)15/h2-3,6,8,13,15,17,19H,4-5,7H2,1H3/t8-,13+/m0/s1.
What are the key properties of [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 349.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23920371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).