3-fluoro-4-heptylsulfanylaniline

C13H20FNS — CID 43303729

IUPAC3-fluoro-4-heptylsulfanylaniline
SMILESCCCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C13H20FNS/c1-2-3-4-5-6-9-16-13-8-7-11(15)10-12(13)14/h7-8,10H,2-6,9,15H2,1H3
InChIKeyHVCLGGNTSYUQNH-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.47
Rot. Bonds7

About 3-fluoro-4-heptylsulfanylaniline

3-fluoro-4-heptylsulfanylaniline (PubChem CID 43303729) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-fluoro-4-heptylsulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-heptylsulfanylaniline
PubChem CID43303729
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC Name3-fluoro-4-heptylsulfanylaniline
SMILESCCCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C13H20FNS/c1-2-3-4-5-6-9-16-13-8-7-11(15)10-12(13)14/h7-8,10H,2-6,9,15H2,1H3
InChIKeyHVCLGGNTSYUQNH-UHFFFAOYSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.47
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

4,4'-Thiodianiline
CID 8765
4-(Methylthio)aniline
CID 66038
4-((Trifluoromethyl)thio)aniline
CID 123054
Benzenamine, 3-(methylthio)-
CID 15693
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
4-(Phenylthio)aniline
CID 96081
4-(Ethylsulfonyl)benzenamine
CID 22795
2-Fluoro-4-(methylsulphonyl)aniline
CID 2783385
4-((Difluoromethyl)sulfanyl)aniline
CID 3689135
4-Amino-3-fluorobenzene-1-thiol
CID 14517551

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-heptylsulfanylaniline?
The IUPAC name of 3-fluoro-4-heptylsulfanylaniline (CID 43303729) is 3-fluoro-4-heptylsulfanylaniline.
What is the SMILES notation for 3-fluoro-4-heptylsulfanylaniline?
The canonical SMILES for 3-fluoro-4-heptylsulfanylaniline is CCCCCCCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-heptylsulfanylaniline?
The InChIKey is HVCLGGNTSYUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-2-3-4-5-6-9-16-13-8-7-11(15)10-12(13)14/h7-8,10H,2-6,9,15H2,1H3.
What are the key properties of 3-fluoro-4-heptylsulfanylaniline?
3-fluoro-4-heptylsulfanylaniline has a molecular weight of 241.38 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-heptylsulfanylaniline is sourced from PubChem (CID 43303729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).