3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide

C9H17NO6S — CID 173061233

IUPAC3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
SMILESO=C[C@H](NC(=O)CCS)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6S/c11-3-5(10-7(14)1-2-17)8(15)9(16)6(13)4-12/h3,5-6,8-9,12-13,15-17H,1-2,4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1
InChIKeyOAUICYOZHJIMNM-HIORRCEOSA-N
MW267.30 g/mol
LogP-2.93
Rot. Bonds8

About 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide

3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide (PubChem CID 173061233) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide.

Molecular Properties

Compound Name3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
PubChem CID173061233
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
SMILESO=C[C@H](NC(=O)CCS)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6S/c11-3-5(10-7(14)1-2-17)8(15)9(16)6(13)4-12/h3,5-6,8-9,12-13,15-17H,1-2,4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1
InChIKeyOAUICYOZHJIMNM-HIORRCEOSA-N
XLogP-2.93
TPSA127.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.30
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexanamide
CID 20622219
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]hexadecanamide
CID 88698330
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
[2-oxo-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]ethyl]phosphonic acid
CID 87770691
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide?
The IUPAC name of 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide (CID 173061233) is 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide.
What is the SMILES notation for 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide?
The canonical SMILES for 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide is O=C[C@H](NC(=O)CCS)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide?
The InChIKey is OAUICYOZHJIMNM-HIORRCEOSA-N. The full InChI is InChI=1S/C9H17NO6S/c11-3-5(10-7(14)1-2-17)8(15)9(16)6(13)4-12/h3,5-6,8-9,12-13,15-17H,1-2,4H2,(H,10,14)/t5-,6+,8+,9+/m0/s1.
What are the key properties of 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide?
3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide has a molecular weight of 267.30 g/mol, XLogP of -2.93, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide is sourced from PubChem (CID 173061233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).