(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol

C7H11NO5S — CID 87637192

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
SMILESOC[C@H]1OC(N=C=S)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H11NO5S/c9-1-3-4(10)5(11)6(12)7(13-3)8-2-14/h3-7,9-12H,1H2/t3-,4-,5+,6+,7?/m1/s1
InChIKeyBXFUZKVJSUIZLS-BWSJPXOBSA-N
MW221.23 g/mol
LogP-2.11
Rot. Bonds2

About (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol (PubChem CID 87637192) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
PubChem CID87637192
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
SMILESOC[C@H]1OC(N=C=S)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H11NO5S/c9-1-3-4(10)5(11)6(12)7(13-3)8-2-14/h3-7,9-12H,1H2/t3-,4-,5+,6+,7?/m1/s1
InChIKeyBXFUZKVJSUIZLS-BWSJPXOBSA-N
XLogP-2.11
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 124748281
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 129368980
2-(hydroxymethyl)-6-nitrosooxane-3,4,5-triol
CID 154521767
(2R,3R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140539179
(2R,3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124746214
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol
CID 141075400
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol (CID 87637192) is (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol is OC[C@H]1OC(N=C=S)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol?
The InChIKey is BXFUZKVJSUIZLS-BWSJPXOBSA-N. The full InChI is InChI=1S/C7H11NO5S/c9-1-3-4(10)5(11)6(12)7(13-3)8-2-14/h3-7,9-12H,1H2/t3-,4-,5+,6+,7?/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol has a molecular weight of 221.23 g/mol, XLogP of -2.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol is sourced from PubChem (CID 87637192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).