5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid

C17H12N2O2S — CID 129205124

IUPAC5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid
SMILESN#Cc1c2ccc(SCc3ccccc3)cc2cn1C(=O)O
InChIInChI=1S/C17H12N2O2S/c18-9-16-15-7-6-14(8-13(15)10-19(16)17(20)21)22-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,20,21)
InChIKeyGMNDMVAGFJGLRN-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.33
Rot. Bonds3

About 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid

5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid (PubChem CID 129205124) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid
PubChem CID129205124
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid
SMILESN#Cc1c2ccc(SCc3ccccc3)cc2cn1C(=O)O
InChIInChI=1S/C17H12N2O2S/c18-9-16-15-7-6-14(8-13(15)10-19(16)17(20)21)22-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,20,21)
InChIKeyGMNDMVAGFJGLRN-UHFFFAOYSA-N
XLogP4.33
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid?
The IUPAC name of 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid (CID 129205124) is 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid.
What is the SMILES notation for 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid?
The canonical SMILES for 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid is N#Cc1c2ccc(SCc3ccccc3)cc2cn1C(=O)O.
What is the InChIKey of 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid?
The InChIKey is GMNDMVAGFJGLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c18-9-16-15-7-6-14(8-13(15)10-19(16)17(20)21)22-11-12-4-2-1-3-5-12/h1-8,10H,11H2,(H,20,21).
What are the key properties of 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid?
5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1-cyanoisoindole-2-carboxylic acid is sourced from PubChem (CID 129205124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).