2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline

C16H16FNOS — CID 79148436

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1OCCc2ccccc21
InChIInChI=1S/C16H16FNOS/c17-12-5-6-14(18)16(9-12)20-10-15-13-4-2-1-3-11(13)7-8-19-15/h1-6,9,15H,7-8,10,18H2
InChIKeyQEKYRQLYHNJJTI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.81
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline

2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline (PubChem CID 79148436) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline
PubChem CID79148436
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1SCC1OCCc2ccccc21
InChIInChI=1S/C16H16FNOS/c17-12-5-6-14(18)16(9-12)20-10-15-13-4-2-1-3-11(13)7-8-19-15/h1-6,9,15H,7-8,10,18H2
InChIKeyQEKYRQLYHNJJTI-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.81
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 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline (CID 79148436) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline is Nc1ccc(F)cc1SCC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline?
The InChIKey is QEKYRQLYHNJJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c17-12-5-6-14(18)16(9-12)20-10-15-13-4-2-1-3-11(13)7-8-19-15/h1-6,9,15H,7-8,10,18H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline?
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline has a molecular weight of 289.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)-4-fluoroaniline is sourced from PubChem (CID 79148436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).