5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene

C16H14FNO2S — CID 107349678

IUPAC5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C16H14FNO2S/c17-16-13(5-2-6-15(16)18(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2
InChIKeyLRIOGGLEZBAIPF-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.51
Rot. Bonds4

About 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene

5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene (PubChem CID 107349678) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
PubChem CID107349678
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cccc(CSc2ccc3c(c2)CCC3)c1F
InChIInChI=1S/C16H14FNO2S/c17-16-13(5-2-6-15(16)18(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2
InChIKeyLRIOGGLEZBAIPF-UHFFFAOYSA-N
XLogP4.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119844
2-[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]acetic acid
CID 115460864
[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530721
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-methyl-N-[(2-nitrophenyl)methyl]acetamide
CID 46412703
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
CID 107352802
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene?
The IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene (CID 107349678) is 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene?
The canonical SMILES for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene is O=[N+]([O-])c1cccc(CSc2ccc3c(c2)CCC3)c1F.
What is the InChIKey of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene?
The InChIKey is LRIOGGLEZBAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-16-13(5-2-6-15(16)18(19)20)10-21-14-8-7-11-3-1-4-12(11)9-14/h2,5-9H,1,3-4,10H2.
What are the key properties of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene?
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene has a molecular weight of 303.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 107349678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).