2-fluoro-4-propan-2-ylsulfanylaniline

C9H12FNS — CID 19858582

IUPAC2-fluoro-4-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1ccc(N)c(F)c1
InChIInChI=1S/C9H12FNS/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKeyULSPEUOFISBXPM-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.91
Rot. Bonds2

About 2-fluoro-4-propan-2-ylsulfanylaniline

2-fluoro-4-propan-2-ylsulfanylaniline (PubChem CID 19858582) has the molecular formula C9H12FNS and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-fluoro-4-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name2-fluoro-4-propan-2-ylsulfanylaniline
PubChem CID19858582
Molecular FormulaC9H12FNS
Molecular Weight185.27 g/mol
Exact Mass185.07
IUPAC Name2-fluoro-4-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1ccc(N)c(F)c1
InChIInChI=1S/C9H12FNS/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKeyULSPEUOFISBXPM-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-propan-2-ylsulfanylaniline?
The IUPAC name of 2-fluoro-4-propan-2-ylsulfanylaniline (CID 19858582) is 2-fluoro-4-propan-2-ylsulfanylaniline.
What is the SMILES notation for 2-fluoro-4-propan-2-ylsulfanylaniline?
The canonical SMILES for 2-fluoro-4-propan-2-ylsulfanylaniline is CC(C)Sc1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-propan-2-ylsulfanylaniline?
The InChIKey is ULSPEUOFISBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS/c1-6(2)12-7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3.
What are the key properties of 2-fluoro-4-propan-2-ylsulfanylaniline?
2-fluoro-4-propan-2-ylsulfanylaniline has a molecular weight of 185.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-propan-2-ylsulfanylaniline is sourced from PubChem (CID 19858582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).