3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline

C12H18FNS — CID 107749039

IUPAC3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline
SMILESCC(C)CCSCc1cc(N)cc(F)c1
InChIInChI=1S/C12H18FNS/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyWKQDEGHMRIVYSL-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.69
Rot. Bonds5

About 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline

3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline (PubChem CID 107749039) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline
PubChem CID107749039
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline
SMILESCC(C)CCSCc1cc(N)cc(F)c1
InChIInChI=1S/C12H18FNS/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyWKQDEGHMRIVYSL-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
CID 79706037
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
3-[[ethyl(2-methylbutyl)amino]methyl]-5-fluoroaniline
CID 112646222
2-(3-methylbutylsulfanylmethyl)pyridin-4-amine
CID 107756692
3-fluoro-5-(iodomethyl)aniline
CID 90064004
3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 112647362
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
CID 107752201
3-bromo-5-(2-methylbutylsulfanylmethyl)aniline
CID 107748880
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline?
The IUPAC name of 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline (CID 107749039) is 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline?
The canonical SMILES for 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline is CC(C)CCSCc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline?
The InChIKey is WKQDEGHMRIVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-9(2)3-4-15-8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline?
3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline has a molecular weight of 227.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline is sourced from PubChem (CID 107749039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).