3-(2-fluorophenyl)sulfanyl-2-methylaniline

C13H12FNS — CID 63063967

IUPAC3-(2-fluorophenyl)sulfanyl-2-methylaniline
SMILESCc1c(N)cccc1Sc1ccccc1F
InChIInChI=1S/C13H12FNS/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14/h2-8H,15H2,1H3
InChIKeyMXELQGSXPSNEQX-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.87
Rot. Bonds2

About 3-(2-fluorophenyl)sulfanyl-2-methylaniline

3-(2-fluorophenyl)sulfanyl-2-methylaniline (PubChem CID 63063967) has the molecular formula C13H12FNS and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-2-methylaniline.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-2-methylaniline
PubChem CID63063967
Molecular FormulaC13H12FNS
Molecular Weight233.31 g/mol
Exact Mass233.07
IUPAC Name3-(2-fluorophenyl)sulfanyl-2-methylaniline
SMILESCc1c(N)cccc1Sc1ccccc1F
InChIInChI=1S/C13H12FNS/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14/h2-8H,15H2,1H3
InChIKeyMXELQGSXPSNEQX-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-methylsulfanylaniline
CID 18408360
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
(1R)-1-[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]ethanol
CID 78951910
2-(2-fluorophenyl)sulfanyl-5-methylsulfanylaniline
CID 14615422
3-[(2-chloro-3-fluorophenyl)methylsulfanyl]-2-methylaniline
CID 112652428
ethane;3-fluoro-2-methylaniline;methanimine
CID 144871990
6-(2-fluorophenyl)sulfanyl-5-methylpyrimidin-4-amine
CID 80884520
[2-fluoro-6-(2-fluorophenyl)sulfanylphenyl]methanamine
CID 79517045
[2-(2-fluorophenyl)sulfanylphenyl] acetate
CID 20513500
3-N-(2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077293
1-[3-(2-fluorophenyl)sulfanyl-2-hydroxyphenyl]ethanone
CID 20513498
2-(3-amino-2-methylphenyl)sulfanylacetohydrazide
CID 79140854

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-2-methylaniline?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-2-methylaniline (CID 63063967) is 3-(2-fluorophenyl)sulfanyl-2-methylaniline.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-2-methylaniline?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-2-methylaniline is Cc1c(N)cccc1Sc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-2-methylaniline?
The InChIKey is MXELQGSXPSNEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNS/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14/h2-8H,15H2,1H3.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-2-methylaniline?
3-(2-fluorophenyl)sulfanyl-2-methylaniline has a molecular weight of 233.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-2-methylaniline is sourced from PubChem (CID 63063967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).