N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide

C11H23NO6S — CID 129251874

IUPACN-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide
SMILESCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CS
InChIInChI=1S/C11H23NO6S/c1-2-3-12(9(16)6-19)4-7(14)10(17)11(18)8(15)5-13/h7-8,10-11,13-15,17-19H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1
InChIKeySWCDKHMKWIHYHY-SCVMZPAESA-N
MW297.37 g/mol
LogP-2.41
Rot. Bonds9

About N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide

N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide (PubChem CID 129251874) has the molecular formula C11H23NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide
PubChem CID129251874
Molecular FormulaC11H23NO6S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC NameN-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide
SMILESCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CS
InChIInChI=1S/C11H23NO6S/c1-2-3-12(9(16)6-19)4-7(14)10(17)11(18)8(15)5-13/h7-8,10-11,13-15,17-19H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1
InChIKeySWCDKHMKWIHYHY-SCVMZPAESA-N
XLogP-2.41
TPSA121.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.37
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide with MolForge

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propylcarbamodithioic acid
CID 102527023
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 22859448
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
CID 54303731
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]decanamide
CID 95566073
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 3634985
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 15775348
N-methyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide
CID 95566078
N-methyl-N-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
CID 98049415
N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 95566091
2-cyclohexyl-N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]acetamide
CID 656923
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide?
The IUPAC name of N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide (CID 129251874) is N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide is CCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CS.
What is the InChIKey of N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide?
The InChIKey is SWCDKHMKWIHYHY-SCVMZPAESA-N. The full InChI is InChI=1S/C11H23NO6S/c1-2-3-12(9(16)6-19)4-7(14)10(17)11(18)8(15)5-13/h7-8,10-11,13-15,17-19H,2-6H2,1H3/t7-,8+,10+,11+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide?
N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide has a molecular weight of 297.37 g/mol, XLogP of -2.41, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propyl-2-sulfanylacetamide is sourced from PubChem (CID 129251874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).