methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate

C9H17NO6S — CID 89322801

IUPACmethyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate
SMILES[H]/N=C(/CSC1OC(CO)C(O)C(O)[C@@H]1O)OC
InChIInChI=1S/C9H17NO6S/c1-15-5(10)3-17-9-8(14)7(13)6(12)4(2-11)16-9/h4,6-14H,2-3H2,1H3/b10-5-/t4?,6?,7?,8-,9?/m0/s1
InChIKeyQMZQMASPATYOGL-ANBFNCEQSA-N
MW267.30 g/mol
LogP-1.86
Rot. Bonds4

About methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate

methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate (PubChem CID 89322801) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate
PubChem CID89322801
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Namemethyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate
SMILES[H]/N=C(/CSC1OC(CO)C(O)C(O)[C@@H]1O)OC
InChIInChI=1S/C9H17NO6S/c1-15-5(10)3-17-9-8(14)7(13)6(12)4(2-11)16-9/h4,6-14H,2-3H2,1H3/b10-5-/t4?,6?,7?,8-,9?/m0/s1
InChIKeyQMZQMASPATYOGL-ANBFNCEQSA-N
XLogP-1.86
TPSA123.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate 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

methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate
CID 58518849
2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol
CID 155745301
N'-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidamide
CID 59071965
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol;2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 174831518
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 132770107
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate?
The IUPAC name of methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate (CID 89322801) is methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate.
What is the SMILES notation for methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate?
The canonical SMILES for methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate is [H]/N=C(/CSC1OC(CO)C(O)C(O)[C@@H]1O)OC.
What is the InChIKey of methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate?
The InChIKey is QMZQMASPATYOGL-ANBFNCEQSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-15-5(10)3-17-9-8(14)7(13)6(12)4(2-11)16-9/h4,6-14H,2-3H2,1H3/b10-5-/t4?,6?,7?,8-,9?/m0/s1.
What are the key properties of methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate?
methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate has a molecular weight of 267.30 g/mol, XLogP of -1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate is sourced from PubChem (CID 89322801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).