1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol

C12H14F3NOS — CID 114187434

IUPAC1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
SMILESOc1ccc2c(c1)CCC2NCCSC(F)(F)F
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)18-6-5-16-11-4-1-8-7-9(17)2-3-10(8)11/h2-3,7,11,16-17H,1,4-6H2
InChIKeyDZKSSAONCGZBSD-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.22
Rot. Bonds4

About 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol

1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol (PubChem CID 114187434) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
PubChem CID114187434
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
SMILESOc1ccc2c(c1)CCC2NCCSC(F)(F)F
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)18-6-5-16-11-4-1-8-7-9(17)2-3-10(8)11/h2-3,7,11,16-17H,1,4-6H2
InChIKeyDZKSSAONCGZBSD-UHFFFAOYSA-N
XLogP3.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol (CID 114187434) is 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol is Oc1ccc2c(c1)CCC2NCCSC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol?
The InChIKey is DZKSSAONCGZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)18-6-5-16-11-4-1-8-7-9(17)2-3-10(8)11/h2-3,7,11,16-17H,1,4-6H2.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol?
1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol has a molecular weight of 277.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 114187434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).