2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid

C13H12N2O2S — CID 43244827

IUPAC2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cn2ccccc2c1C#N)C(=O)O
InChIInChI=1S/C13H12N2O2S/c1-9(13(16)17)18-8-10-7-15-5-3-2-4-12(15)11(10)6-14/h2-5,7,9H,8H2,1H3,(H,16,17)
InChIKeyCAJDUKBBDFKFGT-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.52
Rot. Bonds4

About 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid

2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43244827) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid
PubChem CID43244827
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1cn2ccccc2c1C#N)C(=O)O
InChIInChI=1S/C13H12N2O2S/c1-9(13(16)17)18-8-10-7-15-5-3-2-4-12(15)11(10)6-14/h2-5,7,9H,8H2,1H3,(H,16,17)
InChIKeyCAJDUKBBDFKFGT-UHFFFAOYSA-N
XLogP2.52
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(iodomethyl)indolizine-1-carbonitrile
CID 64786804
2-[(2-aminophenyl)sulfanylmethyl]indolizine-1-carbonitrile
CID 43249041
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
CID 24691574
2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
CID 79812717
2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
CID 111107834
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 95610800
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]indolizine-1-carbonitrile
CID 17456471
(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
2-[2-[(1-cyanoindolizin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 47017760
2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile
CID 95783884
methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate
CID 62012449
2-[(4-amino-3-chlorophenyl)sulfanylmethyl]indolizine-1-carbonitrile
CID 79130074

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid (CID 43244827) is 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid is CC(SCc1cn2ccccc2c1C#N)C(=O)O.
What is the InChIKey of 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is CAJDUKBBDFKFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9(13(16)17)18-8-10-7-15-5-3-2-4-12(15)11(10)6-14/h2-5,7,9H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid?
2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 260.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43244827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).