5-butyl-2-fluoro-3-methylsulfanylaniline

C11H16FNS — CID 154969393

IUPAC5-butyl-2-fluoro-3-methylsulfanylaniline
SMILESCCCCc1cc(N)c(F)c(SC)c1
InChIInChI=1S/C11H16FNS/c1-3-4-5-8-6-9(13)11(12)10(7-8)14-2/h6-7H,3-5,13H2,1-2H3
InChIKeyRRTDCQDWXAWOJV-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.47
Rot. Bonds4

About 5-butyl-2-fluoro-3-methylsulfanylaniline

5-butyl-2-fluoro-3-methylsulfanylaniline (PubChem CID 154969393) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-butyl-2-fluoro-3-methylsulfanylaniline.

Molecular Properties

Compound Name5-butyl-2-fluoro-3-methylsulfanylaniline
PubChem CID154969393
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name5-butyl-2-fluoro-3-methylsulfanylaniline
SMILESCCCCc1cc(N)c(F)c(SC)c1
InChIInChI=1S/C11H16FNS/c1-3-4-5-8-6-9(13)11(12)10(7-8)14-2/h6-7H,3-5,13H2,1-2H3
InChIKeyRRTDCQDWXAWOJV-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.47
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

4-(Methylsulfanyl)-3-(trifluoromethyl)aniline
CID 21904685
2-Amino-5-(methylthio)benzotrifluoride
CID 13070055
2-Methyl-4-(methylsulfanyl)aniline
CID 14361990
2-Methyl-3-(methylthio)benzenamine
CID 18408360
4-Methyl-3-(methylsulfanyl)aniline
CID 54396113
3-Methanesulfonyl-5-(trifluoromethyl)aniline
CID 59286146
3-[1-(2-Fluorophenyl)sulfanylethenyl]aniline
CID 155930777
3-(Pentafluoro-lambda6-sulfanyl)-5-(trifluoromethyl)aniline
CID 9857107
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-3-methylsulfanylaniline
CID 12115467
3-(3-Aminophenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 17834543
3-(4-Aminophenyl)sulfanyl-5-(trifluoromethyl)aniline
CID 17834617
3-Amino-5-(trifluoromethyl)benzenethiol;hydrochloride
CID 18468215

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-fluoro-3-methylsulfanylaniline?
The IUPAC name of 5-butyl-2-fluoro-3-methylsulfanylaniline (CID 154969393) is 5-butyl-2-fluoro-3-methylsulfanylaniline.
What is the SMILES notation for 5-butyl-2-fluoro-3-methylsulfanylaniline?
The canonical SMILES for 5-butyl-2-fluoro-3-methylsulfanylaniline is CCCCc1cc(N)c(F)c(SC)c1.
What is the InChIKey of 5-butyl-2-fluoro-3-methylsulfanylaniline?
The InChIKey is RRTDCQDWXAWOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-3-4-5-8-6-9(13)11(12)10(7-8)14-2/h6-7H,3-5,13H2,1-2H3.
What are the key properties of 5-butyl-2-fluoro-3-methylsulfanylaniline?
5-butyl-2-fluoro-3-methylsulfanylaniline has a molecular weight of 213.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-fluoro-3-methylsulfanylaniline is sourced from PubChem (CID 154969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).