2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol

C8H15NO5S — CID 155745301

IUPAC2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol
SMILES[H]/N=C/CSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H15NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h1,4-13H,2-3H2/b9-1+
InChIKeyMWLHIOVEZNZMTL-XLUWADSXSA-N
MW237.28 g/mol
LogP-1.83
Rot. Bonds4

About 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol (PubChem CID 155745301) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol
PubChem CID155745301
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol
SMILES[H]/N=C/CSC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C8H15NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h1,4-13H,2-3H2/b9-1+
InChIKeyMWLHIOVEZNZMTL-XLUWADSXSA-N
XLogP-1.83
TPSA114.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 2-[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethanimidate
CID 89322801
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
CID 132563280
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
CID 101204867
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 20720053
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol (CID 155745301) is 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol is [H]/N=C/CSC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol?
The InChIKey is MWLHIOVEZNZMTL-XLUWADSXSA-N. The full InChI is InChI=1S/C8H15NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h1,4-13H,2-3H2/b9-1+.
What are the key properties of 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol has a molecular weight of 237.28 g/mol, XLogP of -1.83, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(2-iminoethylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 155745301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).