2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol

C46H97N5O16S5 — CID 165014401

IUPAC2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol
SMILESCCC(OC(/C=N/CCS)COC)C(O)/C=N/CCS.CCC(OC(C=O)COC)C(O)C=O.CCC(OC(CNCCS)COC)C(O)CNCCS.CCC1OC(COC)C(O)C(O)C1O.NCCS
InChIInChI=1S/C13H30N2O3S2.C13H26N2O3S2.C9H18O5.C9H16O5.C2H7NS/c2*1-3-13(12(16)9-15-5-7-20)18-11(10-17-2)8-14-4-6-19;1-3-5-7(10)9(12)8(11)6(14-5)4-13-2;1-3-9(8(12)5-11)14-7(4-10)6-13-2;3-1-2-4/h11-16,19-20H,3-10H2,1-2H3;8-9,11-13,16,19-20H,3-7,10H2,1-2H3;5-12H,3-4H2,1-2H3;4-5,7-9,12H,3,6H2,1-2H3;4H,1-3H2/b;14-8+,15-9+;;;
InChIKeyKESLWJXMUYWANB-ZQEQXQMESA-N
MW1136.64 g/mol
LogP-0.32
Rot. Bonds38

About 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol

2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol (PubChem CID 165014401) has the molecular formula C46H97N5O16S5 and a molecular weight of 1136.64 g/mol. Its IUPAC name is 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol.

Molecular Properties

Compound Name2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol
PubChem CID165014401
Molecular FormulaC46H97N5O16S5
Molecular Weight1136.64 g/mol
Exact Mass1135.55
IUPAC Name2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol
SMILESCCC(OC(/C=N/CCS)COC)C(O)/C=N/CCS.CCC(OC(C=O)COC)C(O)C=O.CCC(OC(CNCCS)COC)C(O)CNCCS.CCC1OC(COC)C(O)C(O)C1O.NCCS
InChIInChI=1S/C13H30N2O3S2.C13H26N2O3S2.C9H18O5.C9H16O5.C2H7NS/c2*1-3-13(12(16)9-15-5-7-20)18-11(10-17-2)8-14-4-6-19;1-3-5-7(10)9(12)8(11)6(14-5)4-13-2;1-3-9(8(12)5-11)14-7(4-10)6-13-2;3-1-2-4/h11-16,19-20H,3-10H2,1-2H3;8-9,11-13,16,19-20H,3-7,10H2,1-2H3;5-12H,3-4H2,1-2H3;4-5,7-9,12H,3,6H2,1-2H3;4H,1-3H2/b;14-8+,15-9+;;;
InChIKeyKESLWJXMUYWANB-ZQEQXQMESA-N
XLogP-0.32
TPSA304.16 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.64
LogP ≤ 5-0.32
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol with MolForge

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Related Compounds

2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal
CID 164776453
(2S,4R,5S)-6-ethyloxane-2,3,4,5-tetrol;(3R,4R)-2,3,4,5-tetrahydroxyheptanal
CID 159406025
(2S,3R,4R,5R)-1-(2-aminoethylamino)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexane-2,3,4,5-tetrol
CID 140628562
3-ethyl-6-(methoxymethyl)oxane-2,4,5-triol;1-methoxyoctane-2,3,4,5-tetrol
CID 91539266
(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol;propan-1-amine;(2S,3R,4S,5S)-6-(propylamino)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]hexane-1,2,4,5-tetrol
CID 159907747
(2R,4S,5S)-5-ethyl-2-[[(2R)-4-hydroxy-3-[(2S)-1-hydroxy-3-methoxypropan-2-yl]oxy-2-(hydroxymethyl)butoxy]methyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 70877612
(2R,3S,4S,5S,6R)-2-(6-aminohexylsulfanyl)-6-(methoxymethyl)oxane-3,4,5-triol
CID 90672939
[(2R)-1-methoxy-3-oxopropan-2-yl] carbamate
CID 175397204
(4R,5S)-2-(hydroxymethyl)-6-(methoxymethyl)-4-methyloxane-3,5-diol
CID 90293180
1-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyhexan-2-yl]-3-methylurea
CID 71182554
O-methylhydroxylamine;bis((2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal)
CID 87931071
(2S,3S,4S,5S,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
CID 26176683

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol?
The IUPAC name of 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol (CID 165014401) is 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol.
What is the SMILES notation for 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol?
The canonical SMILES for 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol is CCC(OC(/C=N/CCS)COC)C(O)/C=N/CCS.CCC(OC(C=O)COC)C(O)C=O.CCC(OC(CNCCS)COC)C(O)CNCCS.CCC1OC(COC)C(O)C(O)C1O.NCCS.
What is the InChIKey of 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol?
The InChIKey is KESLWJXMUYWANB-ZQEQXQMESA-N. The full InChI is InChI=1S/C13H30N2O3S2.C13H26N2O3S2.C9H18O5.C9H16O5.C2H7NS/c2*1-3-13(12(16)9-15-5-7-20)18-11(10-17-2)8-14-4-6-19;1-3-5-7(10)9(12)8(11)6(14-5)4-13-2;1-3-9(8(12)5-11)14-7(4-10)6-13-2;3-1-2-4/h11-16,19-20H,3-10H2,1-2H3;8-9,11-13,16,19-20H,3-7,10H2,1-2H3;5-12H,3-4H2,1-2H3;4-5,7-9,12H,3,6H2,1-2H3;4H,1-3H2/b;14-8+,15-9+;;;.
What are the key properties of 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol?
2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol has a molecular weight of 1136.64 g/mol, XLogP of -0.32, 38 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;2-ethyl-6-(methoxymethyl)oxane-3,4,5-triol;2-hydroxy-3-(1-methoxy-3-oxopropan-2-yl)oxypentanal;3-[1-methoxy-3-(2-sulfanylethylamino)propan-2-yl]oxy-1-(2-sulfanylethylamino)pentan-2-ol;3-[1-methoxy-3-(2-sulfanylethylimino)propan-2-yl]oxy-1-(2-sulfanylethylimino)pentan-2-ol is sourced from PubChem (CID 165014401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).