3-fluoro-5-propan-2-ylsulfinylaniline

C9H12FNOS — CID 81182017

IUPAC3-fluoro-5-propan-2-ylsulfinylaniline
SMILESCC(C)S(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C9H12FNOS/c1-6(2)13(12)9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3
InChIKeyQYPWHLBINILSNR-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.92
Rot. Bonds2

About 3-fluoro-5-propan-2-ylsulfinylaniline

3-fluoro-5-propan-2-ylsulfinylaniline (PubChem CID 81182017) has the molecular formula C9H12FNOS and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-fluoro-5-propan-2-ylsulfinylaniline.

Molecular Properties

Compound Name3-fluoro-5-propan-2-ylsulfinylaniline
PubChem CID81182017
Molecular FormulaC9H12FNOS
Molecular Weight201.27 g/mol
Exact Mass201.06
IUPAC Name3-fluoro-5-propan-2-ylsulfinylaniline
SMILESCC(C)S(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C9H12FNOS/c1-6(2)13(12)9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3
InChIKeyQYPWHLBINILSNR-UHFFFAOYSA-N
XLogP1.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.92
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

2-(3-amino-5-fluorophenyl)sulfinyl-N-cyclopropylpropanamide
CID 81182603
3-fluoro-5-heptylsulfinylaniline
CID 81181941
3-fluoro-5-[(1-methyltriazol-4-yl)methylsulfinyl]aniline
CID 107059439
3-(3-ethoxypropylsulfinyl)-5-fluoroaniline
CID 81183099
3-(2-cyclopropylethylsulfinyl)-5-fluoroaniline
CID 81182349
3-fluoro-5-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015324
3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81182274
3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
CID 81182188
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
2-(3-amino-5-fluorophenyl)sulfinyl-N-(cyanomethyl)acetamide
CID 81181699
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
CID 116790944

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-propan-2-ylsulfinylaniline?
The IUPAC name of 3-fluoro-5-propan-2-ylsulfinylaniline (CID 81182017) is 3-fluoro-5-propan-2-ylsulfinylaniline.
What is the SMILES notation for 3-fluoro-5-propan-2-ylsulfinylaniline?
The canonical SMILES for 3-fluoro-5-propan-2-ylsulfinylaniline is CC(C)S(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-propan-2-ylsulfinylaniline?
The InChIKey is QYPWHLBINILSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNOS/c1-6(2)13(12)9-4-7(10)3-8(11)5-9/h3-6H,11H2,1-2H3.
What are the key properties of 3-fluoro-5-propan-2-ylsulfinylaniline?
3-fluoro-5-propan-2-ylsulfinylaniline has a molecular weight of 201.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-propan-2-ylsulfinylaniline is sourced from PubChem (CID 81182017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).