N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide

C9H14N2O5S — CID 124748281

IUPACN-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C=S
InChIInChI=1S/C9H14N2O5S/c1-4(13)11-6-8(15)7(14)5(2-12)16-9(6)10-3-17/h5-9,12,14-15H,2H2,1H3,(H,11,13)/t5-,6+,7-,8-,9-/m1/s1
InChIKeyWOOPLNBBEKGAOH-ANZWQOBJSA-N
MW262.29 g/mol
LogP-1.97
Rot. Bonds3

About N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide

N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide (PubChem CID 124748281) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
PubChem CID124748281
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC NameN-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C=S
InChIInChI=1S/C9H14N2O5S/c1-4(13)11-6-8(15)7(14)5(2-12)16-9(6)10-3-17/h5-9,12,14-15H,2H2,1H3,(H,11,13)/t5-,6+,7-,8-,9-/m1/s1
InChIKeyWOOPLNBBEKGAOH-ANZWQOBJSA-N
XLogP-1.97
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.97
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-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 129368980
N-[(2S,3R,4R,5S,6S)-2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11919003
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
CID 87637192
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(3R,4R,5R,6R)-2-[[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 173295647
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide (CID 124748281) is N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C=S.
What is the InChIKey of N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide?
The InChIKey is WOOPLNBBEKGAOH-ANZWQOBJSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-4(13)11-6-8(15)7(14)5(2-12)16-9(6)10-3-17/h5-9,12,14-15H,2H2,1H3,(H,11,13)/t5-,6+,7-,8-,9-/m1/s1.
What are the key properties of N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide?
N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide has a molecular weight of 262.29 g/mol, XLogP of -1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide is sourced from PubChem (CID 124748281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).