4-fluoro-2-(methylsulfanylmethyl)aniline

C8H10FNS — CID 61023472

IUPAC4-fluoro-2-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(F)ccc1N
InChIInChI=1S/C8H10FNS/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5,10H2,1H3
InChIKeyNIUXWKKKXGJVSO-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.27
Rot. Bonds2

About 4-fluoro-2-(methylsulfanylmethyl)aniline

4-fluoro-2-(methylsulfanylmethyl)aniline (PubChem CID 61023472) has the molecular formula C8H10FNS and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-fluoro-2-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(methylsulfanylmethyl)aniline
PubChem CID61023472
Molecular FormulaC8H10FNS
Molecular Weight171.24 g/mol
Exact Mass171.05
IUPAC Name4-fluoro-2-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(F)ccc1N
InChIInChI=1S/C8H10FNS/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5,10H2,1H3
InChIKeyNIUXWKKKXGJVSO-UHFFFAOYSA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.27
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

O-Toluidine
CID 7242
2-Toluidine hydrochloride
CID 12484
2-Ethylaniline
CID 11357
2-Propylaniline
CID 15759
3-Fluoro-4-methylaniline
CID 9957
3-Fluoro-2-methylaniline
CID 285553
2-Isopropenylaniline
CID 96494
2-Fluoro-4-methylaniline
CID 67984
2-Fluoro-5-methylaniline
CID 262970
o-Butyl-aniline
CID 75909
4-Fluoro-2-methylaniline
CID 67982
5-Fluoro-o-toluidine
CID 67774

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(methylsulfanylmethyl)aniline?
The IUPAC name of 4-fluoro-2-(methylsulfanylmethyl)aniline (CID 61023472) is 4-fluoro-2-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-(methylsulfanylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-(methylsulfanylmethyl)aniline is CSCc1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(methylsulfanylmethyl)aniline?
The InChIKey is NIUXWKKKXGJVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNS/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5,10H2,1H3.
What are the key properties of 4-fluoro-2-(methylsulfanylmethyl)aniline?
4-fluoro-2-(methylsulfanylmethyl)aniline has a molecular weight of 171.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 61023472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).