S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate

C17H27NO7S — CID 122463154

IUPACS-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C17H27NO7S/c1-11(20)26-10-12-2-4-13(5-3-12)25-7-6-18-8-14(21)16(23)17(24)15(22)9-19/h2-5,14-19,21-24H,6-10H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyJXPCLKRZTSOCQU-YLFCFFPRSA-N
MW389.47 g/mol
LogP-1.13
Rot. Bonds12

About S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate

S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate (PubChem CID 122463154) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate
PubChem CID122463154
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC NameS-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C17H27NO7S/c1-11(20)26-10-12-2-4-13(5-3-12)25-7-6-18-8-14(21)16(23)17(24)15(22)9-19/h2-5,14-19,21-24H,6-10H2,1H3/t14-,15+,16+,17+/m0/s1
InChIKeyJXPCLKRZTSOCQU-YLFCFFPRSA-N
XLogP-1.13
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate
CID 122443000
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
CID 172529782
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
CID 164773750
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
[(2S,3S)-3-hydroxy-4-(2-phenoxyethylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68831704
N-[4-[2-(ethylamino)ethoxy]phenyl]acetamide
CID 103074267
(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

Frequently Asked Questions

What is the IUPAC name of S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate (CID 122463154) is S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate?
The InChIKey is JXPCLKRZTSOCQU-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H27NO7S/c1-11(20)26-10-12-2-4-13(5-3-12)25-7-6-18-8-14(21)16(23)17(24)15(22)9-19/h2-5,14-19,21-24H,6-10H2,1H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate?
S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate has a molecular weight of 389.47 g/mol, XLogP of -1.13, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate is sourced from PubChem (CID 122463154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).