3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol

C18H36O10S — CID 146588314

IUPAC3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol
SMILESOCCCC1C(OCCO)C(COCCOCS)OC(OCCO)C1OCCO
InChIInChI=1S/C18H36O10S/c19-3-1-2-14-16(25-7-4-20)15(12-23-10-11-24-13-29)28-18(27-9-6-22)17(14)26-8-5-21/h14-22,29H,1-13H2
InChIKeyJICRBMNFXBEVLF-UHFFFAOYSA-N
MW444.54 g/mol
LogP-1.22
Rot. Bonds18

About 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol

3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol (PubChem CID 146588314) has the molecular formula C18H36O10S and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol
PubChem CID146588314
Molecular FormulaC18H36O10S
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol
SMILESOCCCC1C(OCCO)C(COCCOCS)OC(OCCO)C1OCCO
InChIInChI=1S/C18H36O10S/c19-3-1-2-14-16(25-7-4-20)15(12-23-10-11-24-13-29)28-18(27-9-6-22)17(14)26-8-5-21/h14-22,29H,1-13H2
InChIKeyJICRBMNFXBEVLF-UHFFFAOYSA-N
XLogP-1.22
TPSA136.30 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
CID 132555534
2-[[3,4,5-tris(2-hydroxyethoxy)-6-methoxyoxan-2-yl]methoxy]ethanol
CID 19991269
2-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyethanol
CID 129030971
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
5-(2-hydroxyethoxy)-2-(2-hydroxyethoxymethyl)-6-methoxy-3-methyloxan-4-ol
CID 130303988
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
5-amino-6-[5-amino-6-[5-amino-4,6-dihydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(2-hydroxyethoxymethyl)oxan-3-yl]oxy-2-(2-hydroxyethoxymethyl)oxane-3,4-diol;azane
CID 171324597
[(3R,5R)-4,5-diacetyloxy-6-(2-hydroxyethoxy)-3-[(2R,3R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70912081
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol?
The IUPAC name of 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol (CID 146588314) is 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol?
The canonical SMILES for 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol is OCCCC1C(OCCO)C(COCCOCS)OC(OCCO)C1OCCO.
What is the InChIKey of 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol?
The InChIKey is JICRBMNFXBEVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O10S/c19-3-1-2-14-16(25-7-4-20)15(12-23-10-11-24-13-29)28-18(27-9-6-22)17(14)26-8-5-21/h14-22,29H,1-13H2.
What are the key properties of 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol?
3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol has a molecular weight of 444.54 g/mol, XLogP of -1.22, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5-tris(2-hydroxyethoxy)-6-[2-(sulfanylmethoxy)ethoxymethyl]oxan-4-yl]propan-1-ol is sourced from PubChem (CID 146588314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).