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

C8H15NO5S — CID 90277174

IUPACN-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1S
InChIInChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)14-8(5)15/h4-8,10,12-13,15H,2H2,1H3,(H,9,11)/t4?,5-,6+,7?,8-/m0/s1
InChIKeyVCMPRRSCFNIDNS-HZKFEDBQSA-N
MW237.28 g/mol
LogP-2.14
Rot. Bonds2

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

N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide (PubChem CID 90277174) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
PubChem CID90277174
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC NameN-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1S
InChIInChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)14-8(5)15/h4-8,10,12-13,15H,2H2,1H3,(H,9,11)/t4?,5-,6+,7?,8-/m0/s1
InChIKeyVCMPRRSCFNIDNS-HZKFEDBQSA-N
XLogP-2.14
TPSA99.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-2.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 118532689
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
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-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480
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-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-sulfanyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 129034455
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide (CID 90277174) is N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1S.
What is the InChIKey of N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide?
The InChIKey is VCMPRRSCFNIDNS-HZKFEDBQSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-3(11)9-5-7(13)6(12)4(2-10)14-8(5)15/h4-8,10,12-13,15H,2H2,1H3,(H,9,11)/t4?,5-,6+,7?,8-/m0/s1.
What are the key properties of N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide?
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide has a molecular weight of 237.28 g/mol, XLogP of -2.14, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide is sourced from PubChem (CID 90277174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).