(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol

C7H11NO4S — CID 141075400

IUPAC(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(N=C=S)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11NO4S/c1-3-4(9)5(10)6(11)7(12-3)8-2-13/h3-7,9-11H,1H3/t3-,4-,5+,6+,7?/m0/s1
InChIKeyWJCHGTOQJRVIPB-UISSTJQFSA-N
MW205.23 g/mol
LogP-1.08
Rot. Bonds1

About (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol

(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol (PubChem CID 141075400) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol
PubChem CID141075400
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(N=C=S)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H11NO4S/c1-3-4(9)5(10)6(11)7(12-3)8-2-13/h3-7,9-11H,1H3/t3-,4-,5+,6+,7?/m0/s1
InChIKeyWJCHGTOQJRVIPB-UISSTJQFSA-N
XLogP-1.08
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
CID 87637192
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
(2S,3R,4S,5S,6R)-2-amino-6-methyloxane-3,4,5-triol
CID 70182320
2-amino-6-methyloxane-3,4,5-triol
CID 4218932
(3S,4R,5S,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 101369112
(2R,3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol;(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
CID 129314639
CID 171369816
CID 171369816
(3S,4R,5R)-6-methyloxane-2,3,4,5-tetrol
CID 59897521
(3R,4R,5R,6S)-6-methyl(213C)oxane-2,3,4,5-tetrol
CID 90472741
(3R,4R,5R,6R)-6-methyloxane-2,3,4,5-tetrol;hydrate
CID 135391148
(3R)-5-methyloxolane-2,3,4-triol
CID 59335588
(2S,3S,4R,5S,6R)-2-methyl-6-sulfanyloxane-3,4,5-triol
CID 22815166

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol?
The IUPAC name of (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol (CID 141075400) is (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol is C[C@@H]1OC(N=C=S)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol?
The InChIKey is WJCHGTOQJRVIPB-UISSTJQFSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-3-4(9)5(10)6(11)7(12-3)8-2-13/h3-7,9-11H,1H3/t3-,4-,5+,6+,7?/m0/s1.
What are the key properties of (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol?
(3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol has a molecular weight of 205.23 g/mol, XLogP of -1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-2-isothiocyanato-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 141075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).