[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate

C15H22O5S — CID 23749966

IUPAC[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C15H22O5S/c1-11(5-7-20-14(17)10-21)15(18)12-3-2-4-13(9-12)19-8-6-16/h2-4,9,11,15-16,18,21H,5-8,10H2,1H3/t11-,15-/m0/s1
InChIKeyOMFFHBZBWQNSDC-NHYWBVRUSA-N
MW314.40 g/mol
LogP1.59
Rot. Bonds9

About [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate

[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23749966) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
PubChem CID23749966
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@@H](CCOC(=O)CS)[C@H](O)c1cccc(OCCO)c1
InChIInChI=1S/C15H22O5S/c1-11(5-7-20-14(17)10-21)15(18)12-3-2-4-13(9-12)19-8-6-16/h2-4,9,11,15-16,18,21H,5-8,10H2,1H3/t11-,15-/m0/s1
InChIKeyOMFFHBZBWQNSDC-NHYWBVRUSA-N
XLogP1.59
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23808057
(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23892782
[(3S,4R)-4-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23976320
3-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 65190715
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
CID 23892783
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(4R)-4-[(4-bromophenyl)carbamoyloxy]-4-[3-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23808165
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol
CID 118334144

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate (CID 23749966) is [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate is C[C@@H](CCOC(=O)CS)[C@H](O)c1cccc(OCCO)c1.
What is the InChIKey of [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is OMFFHBZBWQNSDC-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(5-7-20-14(17)10-21)15(18)12-3-2-4-13(9-12)19-8-6-16/h2-4,9,11,15-16,18,21H,5-8,10H2,1H3/t11-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 314.40 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23749966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).