2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C17H15NO2S — CID 175058067

IUPAC2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCc1ccc2c(c1)C(C(=O)C=O)N(c1ccc(S)cc1)C2
InChIInChI=1S/C17H15NO2S/c1-11-2-3-12-9-18(13-4-6-14(21)7-5-13)17(15(12)8-11)16(20)10-19/h2-8,10,17,21H,9H2,1H3
InChIKeyPSXKXNVXICGVIC-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.11
Rot. Bonds3

About 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 175058067) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID175058067
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESCc1ccc2c(c1)C(C(=O)C=O)N(c1ccc(S)cc1)C2
InChIInChI=1S/C17H15NO2S/c1-11-2-3-12-9-18(13-4-6-14(21)7-5-13)17(15(12)8-11)16(20)10-19/h2-8,10,17,21H,9H2,1H3
InChIKeyPSXKXNVXICGVIC-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 175058067) is 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is Cc1ccc2c(c1)C(C(=O)C=O)N(c1ccc(S)cc1)C2.
What is the InChIKey of 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is PSXKXNVXICGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-2-3-12-9-18(13-4-6-14(21)7-5-13)17(15(12)8-11)16(20)10-19/h2-8,10,17,21H,9H2,1H3.
What are the key properties of 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 297.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(4-sulfanylphenyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175058067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).