2-[bis(methylsulfanyl)methyl]-6-fluoroaniline

C9H12FNS2 — CID 13465654

IUPAC2-[bis(methylsulfanyl)methyl]-6-fluoroaniline
SMILESCSC(SC)c1cccc(F)c1N
InChIInChI=1S/C9H12FNS2/c1-12-9(13-2)6-4-3-5-7(10)8(6)11/h3-5,9H,11H2,1-2H3
InChIKeyQSCAQSVKDFRMKU-UHFFFAOYSA-N
MW217.33 g/mol
LogP3.13
Rot. Bonds3

About 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline

2-[bis(methylsulfanyl)methyl]-6-fluoroaniline (PubChem CID 13465654) has the molecular formula C9H12FNS2 and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methyl]-6-fluoroaniline
PubChem CID13465654
Molecular FormulaC9H12FNS2
Molecular Weight217.33 g/mol
Exact Mass217.04
IUPAC Name2-[bis(methylsulfanyl)methyl]-6-fluoroaniline
SMILESCSC(SC)c1cccc(F)c1N
InChIInChI=1S/C9H12FNS2/c1-12-9(13-2)6-4-3-5-7(10)8(6)11/h3-5,9H,11H2,1-2H3
InChIKeyQSCAQSVKDFRMKU-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[bis(methylsulfanyl)methyl]-6-methylaniline
CID 13465650
2-(1-aminopropyl)-6-fluoroaniline
CID 55282936
1-amino-1-(2-amino-3-fluorophenyl)propan-2-ol
CID 55293130
2-amino-2-(2-amino-3-fluorophenyl)ethanol
CID 55283031
2-(2-amino-3-fluorophenyl)butanenitrile
CID 130134706
S-(2-amino-3-fluorophenyl)thiohydroxylamine
CID 143826025
(2-amino-3-fluorophenyl)-phenylmethanol
CID 105470844
2-[bis(methylsulfanyl)methyl]benzene-1,3-diamine
CID 22278031
2-bromo-6-fluoroaniline;dihydrofluoride
CID 174694012
2-(2-amino-3-fluorophenyl)propan-2-ol
CID 117104081
2-amino-1-(3-fluoro-2-methylsulfanylphenyl)ethanol
CID 117290140
[(1R)-1-(2,3-difluorophenyl)ethyl]hydrazine
CID 124510602

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline?
The IUPAC name of 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline (CID 13465654) is 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline.
What is the SMILES notation for 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline?
The canonical SMILES for 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline is CSC(SC)c1cccc(F)c1N.
What is the InChIKey of 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline?
The InChIKey is QSCAQSVKDFRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS2/c1-12-9(13-2)6-4-3-5-7(10)8(6)11/h3-5,9H,11H2,1-2H3.
What are the key properties of 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline?
2-[bis(methylsulfanyl)methyl]-6-fluoroaniline has a molecular weight of 217.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methyl]-6-fluoroaniline is sourced from PubChem (CID 13465654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).