3-fluoro-4-hexylsulfanylaniline

C12H18FNS — CID 43303731

IUPAC3-fluoro-4-hexylsulfanylaniline
SMILESCCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C12H18FNS/c1-2-3-4-5-8-15-12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyNHAHKNKGLDBHMY-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.08
Rot. Bonds6

About 3-fluoro-4-hexylsulfanylaniline

3-fluoro-4-hexylsulfanylaniline (PubChem CID 43303731) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-fluoro-4-hexylsulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-hexylsulfanylaniline
PubChem CID43303731
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name3-fluoro-4-hexylsulfanylaniline
SMILESCCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C12H18FNS/c1-2-3-4-5-8-15-12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyNHAHKNKGLDBHMY-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hexylsulfanylaniline?
The IUPAC name of 3-fluoro-4-hexylsulfanylaniline (CID 43303731) is 3-fluoro-4-hexylsulfanylaniline.
What is the SMILES notation for 3-fluoro-4-hexylsulfanylaniline?
The canonical SMILES for 3-fluoro-4-hexylsulfanylaniline is CCCCCCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-hexylsulfanylaniline?
The InChIKey is NHAHKNKGLDBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-2-3-4-5-8-15-12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 3-fluoro-4-hexylsulfanylaniline?
3-fluoro-4-hexylsulfanylaniline has a molecular weight of 227.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hexylsulfanylaniline is sourced from PubChem (CID 43303731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).