5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one

C16H15NOS — CID 10707102

IUPAC5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccc(Sc2cc3c(cc2N)CCC3=O)cc1
InChIInChI=1S/C16H15NOS/c1-10-2-5-12(6-3-10)19-16-9-13-11(8-14(16)17)4-7-15(13)18/h2-3,5-6,8-9H,4,7,17H2,1H3
InChIKeySBRZUSXNAYRONZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.86
Rot. Bonds2

About 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one

5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one (PubChem CID 10707102) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one
PubChem CID10707102
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccc(Sc2cc3c(cc2N)CCC3=O)cc1
InChIInChI=1S/C16H15NOS/c1-10-2-5-12(6-3-10)19-16-9-13-11(8-14(16)17)4-7-15(13)18/h2-3,5-6,8-9H,4,7,17H2,1H3
InChIKeySBRZUSXNAYRONZ-UHFFFAOYSA-N
XLogP3.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one (CID 10707102) is 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one is Cc1ccc(Sc2cc3c(cc2N)CCC3=O)cc1.
What is the InChIKey of 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is SBRZUSXNAYRONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-10-2-5-12(6-3-10)19-16-9-13-11(8-14(16)17)4-7-15(13)18/h2-3,5-6,8-9H,4,7,17H2,1H3.
What are the key properties of 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one?
5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 269.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-methylphenyl)sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 10707102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).