5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one

C16H15NOS — CID 86690992

IUPAC5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one
SMILESNc1cc2c(cc1SCc1ccccc1)C(=O)CC2
InChIInChI=1S/C16H15NOS/c17-14-8-12-6-7-15(18)13(12)9-16(14)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,17H2
InChIKeyCFIHQUIMSZQSHL-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.69
Rot. Bonds3

About 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one

5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one (PubChem CID 86690992) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one
PubChem CID86690992
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one
SMILESNc1cc2c(cc1SCc1ccccc1)C(=O)CC2
InChIInChI=1S/C16H15NOS/c17-14-8-12-6-7-15(18)13(12)9-16(14)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,17H2
InChIKeyCFIHQUIMSZQSHL-UHFFFAOYSA-N
XLogP3.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.69
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-benzylsulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one (CID 86690992) is 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one is Nc1cc2c(cc1SCc1ccccc1)C(=O)CC2.
What is the InChIKey of 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one?
The InChIKey is CFIHQUIMSZQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c17-14-8-12-6-7-15(18)13(12)9-16(14)19-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,17H2.
What are the key properties of 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one?
5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one has a molecular weight of 269.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-benzylsulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 86690992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).