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

C15H21NO5S — CID 46885357

IUPACN-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-9(18)16-12-14(20)13(19)11(7-17)21-15(12)22-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyKKSQZLIQSNZVGA-RYPNDVFKSA-N
MW327.40 g/mol
LogP-0.14
Rot. Bonds5

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

N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 46885357) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID46885357
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCc1ccccc1
InChIInChI=1S/C15H21NO5S/c1-9(18)16-12-14(20)13(19)11(7-17)21-15(12)22-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1
InChIKeyKKSQZLIQSNZVGA-RYPNDVFKSA-N
XLogP-0.14
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 46885357) is N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is KKSQZLIQSNZVGA-RYPNDVFKSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9(18)16-12-14(20)13(19)11(7-17)21-15(12)22-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 327.40 g/mol, XLogP of -0.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-benzylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 46885357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).