4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline

C14H14FNS — CID 28972791

IUPAC4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
SMILESCc1ccc(Sc2ccc(N)cc2F)cc1C
InChIInChI=1S/C14H14FNS/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(16)8-13(14)15/h3-8H,16H2,1-2H3
InChIKeyWVVJJNRQYKEALB-UHFFFAOYSA-N
MW247.34 g/mol
LogP4.18
Rot. Bonds2

About 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline

4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline (PubChem CID 28972791) has the molecular formula C14H14FNS and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
PubChem CID28972791
Molecular FormulaC14H14FNS
Molecular Weight247.34 g/mol
Exact Mass247.08
IUPAC Name4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
SMILESCc1ccc(Sc2ccc(N)cc2F)cc1C
InChIInChI=1S/C14H14FNS/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(16)8-13(14)15/h3-8H,16H2,1-2H3
InChIKeyWVVJJNRQYKEALB-UHFFFAOYSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.18
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

(1S)-1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]ethanol
CID 55240041
4-(4-amino-2-fluorophenyl)sulfanylphenol
CID 91879702
1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286392
4-(3,4-dimethylphenyl)sulfanylquinolin-7-amine
CID 103002487
4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 61261294
5-amino-2-(3,4-difluorophenyl)sulfanylbenzenesulfonamide
CID 78985067
3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline
CID 22287495
3-fluoro-4-[(5-methyl-1H-imidazol-2-yl)sulfanyl]aniline
CID 67698965
1-[2-(3,4-dimethylphenyl)sulfanyl-5-fluorophenyl]-N-methylmethanamine
CID 63804444
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
2-chloro-6-(3,4-dimethylphenyl)sulfanylaniline
CID 113458839
1-fluoro-4-(4-fluoro-3-methylphenyl)sulfanyl-2-methylbenzene
CID 141268136

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline (CID 28972791) is 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline is Cc1ccc(Sc2ccc(N)cc2F)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline?
The InChIKey is WVVJJNRQYKEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNS/c1-9-3-5-12(7-10(9)2)17-14-6-4-11(16)8-13(14)15/h3-8H,16H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline?
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline has a molecular weight of 247.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline is sourced from PubChem (CID 28972791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).