2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate

C10H9NO4S-2 — CID 7476918

IUPAC2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate
SMILESCC[C@@H](Sc1ncccc1C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-2-7(10(14)15)16-8-6(9(12)13)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m1/s1
InChIKeyBDUZHLLXDWNLSX-SSDOTTSWSA-L
MW239.25 g/mol
LogP-0.93
Rot. Bonds5

About 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate

2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate (PubChem CID 7476918) has the molecular formula C10H9NO4S-2 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate
PubChem CID7476918
Molecular FormulaC10H9NO4S-2
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate
SMILESCC[C@@H](Sc1ncccc1C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-2-7(10(14)15)16-8-6(9(12)13)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m1/s1
InChIKeyBDUZHLLXDWNLSX-SSDOTTSWSA-L
XLogP-0.93
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]butanehydrazide
CID 63590814
2-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 4136540
N-ethyl-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 47038893
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 66104811
2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4249570
2-(propylamino)pyridine-3-carboxylate
CID 22068597
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylate
CID 4249713
2-aminopyridine-3-carboxylate
CID 4116530
2-[(1S)-1-carboxylatopropyl]benzoate
CID 7052967
bis(ethane-1,2-diamine);bis(palladium(2+));bis(pyridine-2,3-dicarboxylate);tetrahydrate
CID 139158745
(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
CID 15995957
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate (CID 7476918) is 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate is CC[C@@H](Sc1ncccc1C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate?
The InChIKey is BDUZHLLXDWNLSX-SSDOTTSWSA-L. The full InChI is InChI=1S/C10H11NO4S/c1-2-7(10(14)15)16-8-6(9(12)13)4-3-5-11-8/h3-5,7H,2H2,1H3,(H,12,13)(H,14,15)/p-2/t7-/m1/s1.
What are the key properties of 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate?
2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate has a molecular weight of 239.25 g/mol, XLogP of -0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 7476918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).