2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid

C12H15NO4S — CID 22460665

IUPAC2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(S)Cc1ccncc1
InChIInChI=1S/C12H15NO4S/c14-11(15)2-1-9(12(16)17)10(18)7-8-3-5-13-6-4-8/h3-6,9-10,18H,1-2,7H2,(H,14,15)(H,16,17)
InChIKeyVCJLJGAXLGKZIO-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.49
Rot. Bonds7

About 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid

2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid (PubChem CID 22460665) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid.

Molecular Properties

Compound Name2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
PubChem CID22460665
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(S)Cc1ccncc1
InChIInChI=1S/C12H15NO4S/c14-11(15)2-1-9(12(16)17)10(18)7-8-3-5-13-6-4-8/h3-6,9-10,18H,1-2,7H2,(H,14,15)(H,16,17)
InChIKeyVCJLJGAXLGKZIO-UHFFFAOYSA-N
XLogP1.49
TPSA87.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-amino-5-pyridin-4-ylpentanoic acid
CID 66644679
2-(2-pyridin-4-yl-1-sulfanylbutyl)pentanedioic acid
CID 22460489
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
CID 83136840
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
4-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027367
4-hydroxy-5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 115122785
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
CID 60840331

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid?
The IUPAC name of 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid (CID 22460665) is 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid.
What is the SMILES notation for 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid?
The canonical SMILES for 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid is O=C(O)CCC(C(=O)O)C(S)Cc1ccncc1.
What is the InChIKey of 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid?
The InChIKey is VCJLJGAXLGKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(15)2-1-9(12(16)17)10(18)7-8-3-5-13-6-4-8/h3-6,9-10,18H,1-2,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid?
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid has a molecular weight of 269.32 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid is sourced from PubChem (CID 22460665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).