2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid

C23H30O8S — CID 88605760

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.O=C(O)CC(O)C(=O)S
InChIInChI=1S/C19H24O4.C4H6O4S/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;5-2(4(8)9)1-3(6)7/h3-10,20-21H,11-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyWDZXTDUMTACDGK-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.03
Rot. Bonds11

About 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid

2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid (PubChem CID 88605760) has the molecular formula C23H30O8S and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
PubChem CID88605760
Molecular FormulaC23H30O8S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
SMILESCC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.O=C(O)CC(O)C(=O)S
InChIInChI=1S/C19H24O4.C4H6O4S/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;5-2(4(8)9)1-3(6)7/h3-10,20-21H,11-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyWDZXTDUMTACDGK-UHFFFAOYSA-N
XLogP2.03
TPSA133.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 15607829
4,4-bis[4-(2-hydroxyethoxy)phenyl]-2-methylidenepentanoic acid
CID 19746566
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
2-[2-[4-[2-[4-(2-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 176854878
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423
5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione
CID 129196166
2,3-dihydroxypropanoic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175845350
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid (CID 88605760) is 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid is CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1.O=C(O)CC(O)C(=O)S.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is WDZXTDUMTACDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4.C4H6O4S/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21;5-2(4(8)9)1-3(6)7/h3-10,20-21H,11-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 466.55 g/mol, XLogP of 2.03, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 88605760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).