3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride

C16H28ClNO5S2 — CID 122655819

IUPAC3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride
SMILESCl.OCC(O)CN(CCOc1ccc(CS)c(CS)c1)CC(O)CO
InChIInChI=1S/C16H27NO5S2.ClH/c18-8-14(20)6-17(7-15(21)9-19)3-4-22-16-2-1-12(10-23)13(5-16)11-24;/h1-2,5,14-15,18-21,23-24H,3-4,6-11H2;1H
InChIKeyOKRXYGSJBLHWKT-UHFFFAOYSA-N
MW413.99 g/mol
LogP0.36
Rot. Bonds12

About 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride

3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride (PubChem CID 122655819) has the molecular formula C16H28ClNO5S2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride
PubChem CID122655819
Molecular FormulaC16H28ClNO5S2
Molecular Weight413.99 g/mol
Exact Mass413.11
IUPAC Name3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride
SMILESCl.OCC(O)CN(CCOc1ccc(CS)c(CS)c1)CC(O)CO
InChIInChI=1S/C16H27NO5S2.ClH/c18-8-14(20)6-17(7-15(21)9-19)3-4-22-16-2-1-12(10-23)13(5-16)11-24;/h1-2,5,14-15,18-21,23-24H,3-4,6-11H2;1H
InChIKeyOKRXYGSJBLHWKT-UHFFFAOYSA-N
XLogP0.36
TPSA93.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R)-5-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]pentane-1,2,3,4-tetrol
CID 122651922
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727
3-[bis(2-methoxyethyl)amino]propane-1,2-diol
CID 78907099
(2R,3R,4R,5S)-6-[2-(1,3-diethylbenzimidazol-1-ium-5-yl)oxyethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755376
[2-(aminomethyl)-4-octoxyphenyl]methanethiol
CID 139514618
[4-[2-(diethylamino)ethoxy]-2-ethylphenyl]-phenylmethanol
CID 150907151
(1R)-1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanol
CID 107720300
2-[2-hydroxyethyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]ethanol
CID 60686361
4-[2-(diethylamino)ethoxy]-2-ethylbenzoic acid
CID 69431703
3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol
CID 58219585
3-[[3-[2-[bis[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl]furan-2-carbothioic S-acid
CID 122440712

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride?
The IUPAC name of 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride (CID 122655819) is 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride.
What is the SMILES notation for 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride?
The canonical SMILES for 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride is Cl.OCC(O)CN(CCOc1ccc(CS)c(CS)c1)CC(O)CO.
What is the InChIKey of 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride?
The InChIKey is OKRXYGSJBLHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5S2.ClH/c18-8-14(20)6-17(7-15(21)9-19)3-4-22-16-2-1-12(10-23)13(5-16)11-24;/h1-2,5,14-15,18-21,23-24H,3-4,6-11H2;1H.
What are the key properties of 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride?
3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride has a molecular weight of 413.99 g/mol, XLogP of 0.36, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,4-bis(sulfanylmethyl)phenoxy]ethyl-(2,3-dihydroxypropyl)amino]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 122655819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).