S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate

C11H14N2O6S — CID 170822580

IUPACS-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(C(O)C(O)CSC(C)=O)n1
InChIInChI=1S/C11H14N2O6S/c1-6(14)20-5-8(15)11(16)10-7(13(17)18)3-4-9(12-10)19-2/h3-4,8,11,15-16H,5H2,1-2H3
InChIKeyDJLWRAHAMXWJPW-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.67
Rot. Bonds6

About S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate (PubChem CID 170822580) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate
PubChem CID170822580
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC NameS-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate
SMILESCOc1ccc([N+](=O)[O-])c(C(O)C(O)CSC(C)=O)n1
InChIInChI=1S/C11H14N2O6S/c1-6(14)20-5-8(15)11(16)10-7(13(17)18)3-4-9(12-10)19-2/h3-4,8,11,15-16H,5H2,1-2H3
InChIKeyDJLWRAHAMXWJPW-UHFFFAOYSA-N
XLogP0.67
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate with MolForge

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Related Compounds

6-methoxy-3-nitro-2-propan-2-ylpyridine
CID 146296357
S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480735
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
1-(6-methoxy-3-nitro-2-pyridinyl)-N,N-dimethylethanamine
CID 174432384
S-[3-(4,5-difluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822623
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
1-cyclopropyl-2-(6-methoxy-3-nitro-2-pyridinyl)ethanol
CID 115323510
S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821645
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate (CID 170822580) is S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate is COc1ccc([N+](=O)[O-])c(C(O)C(O)CSC(C)=O)n1.
What is the InChIKey of S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate?
The InChIKey is DJLWRAHAMXWJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-6(14)20-5-8(15)11(16)10-7(13(17)18)3-4-9(12-10)19-2/h3-4,8,11,15-16H,5H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate has a molecular weight of 302.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(6-methoxy-3-nitro-2-pyridinyl)propyl] ethanethioate is sourced from PubChem (CID 170822580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).