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

C10H19NO6S — CID 58518849

IUPACmethyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate
SMILES[H]/N=C(/CS[C@@H]1OC(C)(CO)[C@H](O)[C@H](O)C1O)OC
InChIInChI=1S/C10H19NO6S/c1-10(4-12)8(15)6(13)7(14)9(17-10)18-3-5(11)16-2/h6-9,11-15H,3-4H2,1-2H3/b11-5-/t6-,7?,8-,9+,10?/m1/s1
InChIKeyWBKOKHSESVTOCY-WAYXBQJPSA-N
MW281.33 g/mol
LogP-1.47
Rot. Bonds4

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

methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate (PubChem CID 58518849) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate
PubChem CID58518849
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate
SMILES[H]/N=C(/CS[C@@H]1OC(C)(CO)[C@H](O)[C@H](O)C1O)OC
InChIInChI=1S/C10H19NO6S/c1-10(4-12)8(15)6(13)7(14)9(17-10)18-3-5(11)16-2/h6-9,11-15H,3-4H2,1-2H3/b11-5-/t6-,7?,8-,9+,10?/m1/s1
InChIKeyWBKOKHSESVTOCY-WAYXBQJPSA-N
XLogP-1.47
TPSA123.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-1.47
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate?
The IUPAC name of methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate (CID 58518849) is methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate.
What is the SMILES notation for methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate?
The canonical SMILES for methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate is [H]/N=C(/CS[C@@H]1OC(C)(CO)[C@H](O)[C@H](O)C1O)OC.
What is the InChIKey of methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate?
The InChIKey is WBKOKHSESVTOCY-WAYXBQJPSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-10(4-12)8(15)6(13)7(14)9(17-10)18-3-5(11)16-2/h6-9,11-15H,3-4H2,1-2H3/b11-5-/t6-,7?,8-,9+,10?/m1/s1.
What are the key properties of methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate?
methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate has a molecular weight of 281.33 g/mol, XLogP of -1.47, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]sulfanylethanimidate is sourced from PubChem (CID 58518849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).