[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate

C26H26FNO6S2 — CID 23948568

IUPAC[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
SMILESCSc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1
InChIInChI=1S/C26H26FNO6S2/c1-36-20-10-8-18(9-11-20)28-26(31)34-25(17-7-12-22(29)21(27)15-17)23(13-14-32-24(30)16-35)33-19-5-3-2-4-6-19/h2-12,15,23,25,29,35H,13-14,16H2,1H3,(H,28,31)/t23-,25-/m1/s1
InChIKeyHJGYFGHSXVYJTK-ILBGXUMGSA-N
MW531.63 g/mol
LogP5.85
Rot. Bonds11

About [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate

[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate (PubChem CID 23948568) has the molecular formula C26H26FNO6S2 and a molecular weight of 531.63 g/mol. Its IUPAC name is [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
PubChem CID23948568
Molecular FormulaC26H26FNO6S2
Molecular Weight531.63 g/mol
Exact Mass531.12
IUPAC Name[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
SMILESCSc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1
InChIInChI=1S/C26H26FNO6S2/c1-36-20-10-8-18(9-11-20)28-26(31)34-25(17-7-12-22(29)21(27)15-17)23(13-14-32-24(30)16-35)33-19-5-3-2-4-6-19/h2-12,15,23,25,29,35H,13-14,16H2,1H3,(H,28,31)/t23-,25-/m1/s1
InChIKeyHJGYFGHSXVYJTK-ILBGXUMGSA-N
XLogP5.85
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate with MolForge

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Related Compounds

[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23807630
[(3S,4S)-4-[(4-acetylphenyl)carbamoyloxy]-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23948296
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methoxybutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892225
[(3R,4R)-4-(2-hydroxy-5-iodophenyl)-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836540
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
[(3R,4R)-4-(4-hydroxynaphthalen-1-yl)-4-[(4-methylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate
CID 23836365
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
(E,4R,5R)-5-(3-fluoro-4-hydroxyphenyl)-4-methyl-5-[(4-methylsulfanylphenyl)carbamoyloxy]pent-2-enoic acid
CID 23836618
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate (CID 23948568) is [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate is CSc1ccc(NC(=O)O[C@H](c2ccc(O)c(F)c2)[C@@H](CCOC(=O)CS)Oc2ccccc2)cc1.
What is the InChIKey of [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
The InChIKey is HJGYFGHSXVYJTK-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H26FNO6S2/c1-36-20-10-8-18(9-11-20)28-26(31)34-25(17-7-12-22(29)21(27)15-17)23(13-14-32-24(30)16-35)33-19-5-3-2-4-6-19/h2-12,15,23,25,29,35H,13-14,16H2,1H3,(H,28,31)/t23-,25-/m1/s1.
What are the key properties of [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate?
[(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate has a molecular weight of 531.63 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-[(4-methylsulfanylphenyl)carbamoyloxy]-3-phenoxybutyl] 2-sulfanylacetate is sourced from PubChem (CID 23948568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).