[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate

C11H20N2O5S2 — CID 164681486

IUPAC[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1SC(=S)N(C)C
InChIInChI=1S/C11H20N2O5S2/c1-5(15)12-7-9(17)8(16)6(4-14)18-10(7)20-11(19)13(2)3/h6-10,14,16-17H,4H2,1-3H3,(H,12,15)/t6?,7?,8-,9?,10+/m1/s1
InChIKeyRPNBGHNLLNTXOI-HPJYYENKSA-N
MW324.42 g/mol
LogP-1.49
Rot. Bonds3

About [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate

[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate (PubChem CID 164681486) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate
PubChem CID164681486
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate
SMILESCC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1SC(=S)N(C)C
InChIInChI=1S/C11H20N2O5S2/c1-5(15)12-7-9(17)8(16)6(4-14)18-10(7)20-11(19)13(2)3/h6-10,14,16-17H,4H2,1-3H3,(H,12,15)/t6?,7?,8-,9?,10+/m1/s1
InChIKeyRPNBGHNLLNTXOI-HPJYYENKSA-N
XLogP-1.49
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
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-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 124748281
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 129368980
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-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate (CID 164681486) is [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate is CC(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1SC(=S)N(C)C.
What is the InChIKey of [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate?
The InChIKey is RPNBGHNLLNTXOI-HPJYYENKSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-5(15)12-7-9(17)8(16)6(4-14)18-10(7)20-11(19)13(2)3/h6-10,14,16-17H,4H2,1-3H3,(H,12,15)/t6?,7?,8-,9?,10+/m1/s1.
What are the key properties of [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate?
[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate has a molecular weight of 324.42 g/mol, XLogP of -1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 164681486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).