2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid

C9H10FNO4S — CID 170820304

IUPAC2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(O)C(O)CS)c1F
InChIInChI=1S/C9H10FNO4S/c10-6-4(9(14)15)1-2-11-7(6)8(13)5(12)3-16/h1-2,5,8,12-13,16H,3H2,(H,14,15)
InChIKeyFZGAPQJAVQKEPK-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.24
Rot. Bonds4

About 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid

2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid (PubChem CID 170820304) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid
PubChem CID170820304
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C(O)C(O)CS)c1F
InChIInChI=1S/C9H10FNO4S/c10-6-4(9(14)15)1-2-11-7(6)8(13)5(12)3-16/h1-2,5,8,12-13,16H,3H2,(H,14,15)
InChIKeyFZGAPQJAVQKEPK-UHFFFAOYSA-N
XLogP0.24
TPSA90.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxy-1,2-dihydroxyethyl)-3-fluoropyridine-4-carboxylic acid
CID 170824385
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluoropyridine-4-carboxylic acid
CID 171897810
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
2-(1,2-dihydroxy-3-sulfanylpropyl)thiophene-3-carboxylic acid
CID 170819462
3-fluoro-2-prop-2-enoxypyridine-4-carboxylic acid
CID 105379985
3-(aminomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130098061
2-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171881352
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
2-(3-carboxyprop-1-enyl)-3-fluoropyridine-4-carboxylic acid
CID 170483944

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid (CID 170820304) is 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid is O=C(O)c1ccnc(C(O)C(O)CS)c1F.
What is the InChIKey of 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid?
The InChIKey is FZGAPQJAVQKEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S/c10-6-4(9(14)15)1-2-11-7(6)8(13)5(12)3-16/h1-2,5,8,12-13,16H,3H2,(H,14,15).
What are the key properties of 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid?
2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-sulfanylpropyl)-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 170820304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).