[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate

C13H18O5S — CID 23778546

IUPAC[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](O)CCCOC(=O)CS)cc1O
InChIInChI=1S/C13H18O5S/c1-17-12-5-4-9(7-11(12)15)10(14)3-2-6-18-13(16)8-19/h4-5,7,10,14-15,19H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyQJTSAKBVXXYNJD-JTQLQIEISA-N
MW286.35 g/mol
LogP1.69
Rot. Bonds7

About [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate

[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate (PubChem CID 23778546) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
PubChem CID23778546
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
SMILESCOc1ccc([C@@H](O)CCCOC(=O)CS)cc1O
InChIInChI=1S/C13H18O5S/c1-17-12-5-4-9(7-11(12)15)10(14)3-2-6-18-13(16)8-19/h4-5,7,10,14-15,19H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyQJTSAKBVXXYNJD-JTQLQIEISA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
[(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
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836327
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23976320
5-hydroxy-5-(4-methoxy-3-methylphenyl)pentanamide
CID 112510105
[(3R,4R)-4-[(4-acetylphenyl)carbamoyloxy]-3-ethoxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23749547
[(4R)-4-hydroxy-4-(4-hydroxynaphthalen-1-yl)butyl] 2-sulfanylacetate
CID 23836229
5-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 162344330

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The IUPAC name of [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate (CID 23778546) is [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate.
What is the SMILES notation for [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The canonical SMILES for [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate is COc1ccc([C@@H](O)CCCOC(=O)CS)cc1O.
What is the InChIKey of [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
The InChIKey is QJTSAKBVXXYNJD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18O5S/c1-17-12-5-4-9(7-11(12)15)10(14)3-2-6-18-13(16)8-19/h4-5,7,10,14-15,19H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate?
[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate has a molecular weight of 286.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate is sourced from PubChem (CID 23778546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).