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

C8H13NO5S — CID 132563280

IUPAC2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
SMILESN#CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13H,2-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeySUMVMYXGZNTTJM-CBQIKETKSA-N
MW235.26 g/mol
LogP-1.96
Rot. Bonds3

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

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile (PubChem CID 132563280) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
PubChem CID132563280
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
SMILESN#CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13H,2-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeySUMVMYXGZNTTJM-CBQIKETKSA-N
XLogP-1.96
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile with MolForge

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Related Compounds

N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
(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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(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
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
(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
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile (CID 132563280) is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile is N#CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile?
The InChIKey is SUMVMYXGZNTTJM-CBQIKETKSA-N. The full InChI is InChI=1S/C8H13NO5S/c9-1-2-15-8-7(13)6(12)5(11)4(3-10)14-8/h4-8,10-13H,2-3H2/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile?
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile has a molecular weight of 235.26 g/mol, XLogP of -1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 132563280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).