3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline

C16H16FNS — CID 112647314

IUPAC3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H16FNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2
InChIKeyJNWOQSBPROIPFH-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.19
Rot. Bonds3

About 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline

3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline (PubChem CID 112647314) has the molecular formula C16H16FNS and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline
PubChem CID112647314
Molecular FormulaC16H16FNS
Molecular Weight273.38 g/mol
Exact Mass273.10
IUPAC Name3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H16FNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2
InChIKeyJNWOQSBPROIPFH-UHFFFAOYSA-N
XLogP4.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline (CID 112647314) is 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline is Nc1cc(F)cc(CSc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline?
The InChIKey is JNWOQSBPROIPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2.
What are the key properties of 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline?
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline has a molecular weight of 273.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112647314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).