2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid

C11H12N2O2S — CID 61301256

IUPAC2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
SMILESN#CCCCCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C11H12N2O2S/c12-5-2-1-3-7-16-10-8-9(11(14)15)4-6-13-10/h4,6,8H,1-3,7H2,(H,14,15)
InChIKeyLRUPGVZDAYEBER-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.57
Rot. Bonds6

About 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid

2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 61301256) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
PubChem CID61301256
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid
SMILESN#CCCCCSc1cc(C(=O)O)ccn1
InChIInChI=1S/C11H12N2O2S/c12-5-2-1-3-7-16-10-8-9(11(14)15)4-6-13-10/h4,6,8H,1-3,7H2,(H,14,15)
InChIKeyLRUPGVZDAYEBER-UHFFFAOYSA-N
XLogP2.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 65480703
2-[4-(diethylamino)-4-oxobutyl]sulfanylpyridine-4-carboxylic acid
CID 61301257
2-(2-cyanoethylsulfanyl)pyridine-4-carbothioamide
CID 3002238
5-pyridin-2-ylsulfanylpentanenitrile
CID 19843929
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602
2-(2-cyano-5-methoxyphenyl)sulfanylpyridine-4-carboxylic acid
CID 81303665
2-(3-cyanopyrazin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 55104969
2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
CID 61301083

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid (CID 61301256) is 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid is N#CCCCCSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is LRUPGVZDAYEBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-5-2-1-3-7-16-10-8-9(11(14)15)4-6-13-10/h4,6,8H,1-3,7H2,(H,14,15).
What are the key properties of 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid?
2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobutylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 61301256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).