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

C13H17FO4S — CID 23976320

IUPAC[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C13H17FO4S/c1-8(4-5-18-12(16)7-19)13(17)9-2-3-11(15)10(14)6-9/h2-3,6,8,13,15,17,19H,4-5,7H2,1H3/t8-,13+/m0/s1
InChIKeyPAIDHVDAFRFHRB-ISVAXAHUSA-N
MW288.34 g/mol
LogP2.06
Rot. Bonds6

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

[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23976320) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
PubChem CID23976320
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C13H17FO4S/c1-8(4-5-18-12(16)7-19)13(17)9-2-3-11(15)10(14)6-9/h2-3,6,8,13,15,17,19H,4-5,7H2,1H3/t8-,13+/m0/s1
InChIKeyPAIDHVDAFRFHRB-ISVAXAHUSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23920371
[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23808057
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
(E,6R,7S)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23836257
(E,6S,7R)-7-(3-fluoro-4-hydroxyphenyl)-N,7-dihydroxy-6-methylhept-2-enamide
CID 23807581
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23778546
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23948568
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-2-fluorophenol
CID 131484001
(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
CID 23807577
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3R,4R)-4-(benzoylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-methylbutyl] 2-sulfanylacetate
CID 23836320

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate (CID 23976320) is [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate is C[C@@H](CCOC(=O)CS)[C@@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is PAIDHVDAFRFHRB-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-8(4-5-18-12(16)7-19)13(17)9-2-3-11(15)10(14)6-9/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-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate?
[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 288.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23976320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).