1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol

C22H30O5S2 — CID 23389523

IUPAC1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol
SMILESCC(OCCOCC(O)CSc1ccccc1)OCC(O)CSc1ccccc1
InChIInChI=1S/C22H30O5S2/c1-18(27-15-20(24)17-29-22-10-6-3-7-11-22)26-13-12-25-14-19(23)16-28-21-8-4-2-5-9-21/h2-11,18-20,23-24H,12-17H2,1H3
InChIKeyDSGUPGZBMAKCBP-UHFFFAOYSA-N
MW438.61 g/mol
LogP3.69
Rot. Bonds15

About 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol

1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol (PubChem CID 23389523) has the molecular formula C22H30O5S2 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol
PubChem CID23389523
Molecular FormulaC22H30O5S2
Molecular Weight438.61 g/mol
Exact Mass438.15
IUPAC Name1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol
SMILESCC(OCCOCC(O)CSc1ccccc1)OCC(O)CSc1ccccc1
InChIInChI=1S/C22H30O5S2/c1-18(27-15-20(24)17-29-22-10-6-3-7-11-22)26-13-12-25-14-19(23)16-28-21-8-4-2-5-9-21/h2-11,18-20,23-24H,12-17H2,1H3
InChIKeyDSGUPGZBMAKCBP-UHFFFAOYSA-N
XLogP3.69
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 44514249
1-Ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
CID 89390644
(E)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 11730760
(Z)-8,8-bis(benzenesulfonyl)-1,1-diethoxyoct-5-en-3-ol
CID 101929828
3,3'-Thiobis(1-(phenylthio)propan-2-ol)
CID 129826476
(1s,2s)-3,3-Bis(phenylthio)-1-((4s,5s)-2,2,5-trimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 129852829
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
CID 134879138
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(phenylsulfanyl)propan-1-ol
CID 134929316
(3aR,6aR)-4-[bis(phenylsulfanyl)methyl]-2-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 134930179
(4R,5R)-4,5-bis[(2-fluorophenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 101163011

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol?
The IUPAC name of 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol (CID 23389523) is 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol?
The canonical SMILES for 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol is CC(OCCOCC(O)CSc1ccccc1)OCC(O)CSc1ccccc1.
What is the InChIKey of 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol?
The InChIKey is DSGUPGZBMAKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S2/c1-18(27-15-20(24)17-29-22-10-6-3-7-11-22)26-13-12-25-14-19(23)16-28-21-8-4-2-5-9-21/h2-11,18-20,23-24H,12-17H2,1H3.
What are the key properties of 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol?
1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol has a molecular weight of 438.61 g/mol, XLogP of 3.69, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-hydroxy-3-phenylsulfanylpropoxy)ethoxy]ethoxy]-3-phenylsulfanylpropan-2-ol is sourced from PubChem (CID 23389523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).