2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline

C16H16FNO2S — CID 81185024

IUPAC2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-12-5-6-16(14(18)9-12)21(19)10-15-13-4-2-1-3-11(13)7-8-20-15/h1-6,9,15H,7-8,10,18H2
InChIKeyOPYFOGCRRGVIEJ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.83
Rot. Bonds3

About 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline

2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline (PubChem CID 81185024) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline
PubChem CID81185024
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline
SMILESNc1cc(F)ccc1S(=O)CC1OCCc2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-12-5-6-16(14(18)9-12)21(19)10-15-13-4-2-1-3-11(13)7-8-20-15/h1-6,9,15H,7-8,10,18H2
InChIKeyOPYFOGCRRGVIEJ-UHFFFAOYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.83
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-ylmethylsulfinyl)-5-fluoroaniline?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline (CID 81185024) is 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline is Nc1cc(F)ccc1S(=O)CC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline?
The InChIKey is OPYFOGCRRGVIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-12-5-6-16(14(18)9-12)21(19)10-15-13-4-2-1-3-11(13)7-8-20-15/h1-6,9,15H,7-8,10,18H2.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline?
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfinyl)-5-fluoroaniline has a molecular weight of 305.37 g/mol, XLogP of 2.83, 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-ylmethylsulfinyl)-5-fluoroaniline is sourced from PubChem (CID 81185024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).