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

C14H19BrO4S — CID 23920364

IUPAC[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C14H19BrO4S/c1-14(2,5-6-19-12(17)8-20)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,13,16,18,20H,5-6,8H2,1-2H3/t13-/m1/s1
InChIKeyUPPYCOITWSXFKU-CYBMUJFWSA-N
MW363.27 g/mol
LogP3.08
Rot. Bonds6

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

[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate (PubChem CID 23920364) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate
PubChem CID23920364
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate
SMILESCC(C)(CCOC(=O)CS)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C14H19BrO4S/c1-14(2,5-6-19-12(17)8-20)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,13,16,18,20H,5-6,8H2,1-2H3/t13-/m1/s1
InChIKeyUPPYCOITWSXFKU-CYBMUJFWSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.08
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 [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate?
The IUPAC name of [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate (CID 23920364) is [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate is CC(C)(CCOC(=O)CS)[C@H](O)c1cc(Br)ccc1O.
What is the InChIKey of [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate?
The InChIKey is UPPYCOITWSXFKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-14(2,5-6-19-12(17)8-20)13(18)10-7-9(15)3-4-11(10)16/h3-4,7,13,16,18,20H,5-6,8H2,1-2H3/t13-/m1/s1.
What are the key properties of [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate?
[(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate has a molecular weight of 363.27 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3,3-dimethylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23920364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).