4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline

C12H17F2NO3S2 — CID 106728965

IUPAC4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO3S2/c1-12(2,3)20(17,18)5-4-19(16)11-9(13)6-8(15)7-10(11)14/h6-7H,4-5,15H2,1-3H3
InChIKeyHBDQRFGTXZWBJT-UHFFFAOYSA-N
MW325.40 g/mol
LogP1.87
Rot. Bonds4

About 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline

4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline (PubChem CID 106728965) has the molecular formula C12H17F2NO3S2 and a molecular weight of 325.40 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
PubChem CID106728965
Molecular FormulaC12H17F2NO3S2
Molecular Weight325.40 g/mol
Exact Mass325.06
IUPAC Name4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
SMILESCC(C)(C)S(=O)(=O)CCS(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO3S2/c1-12(2,3)20(17,18)5-4-19(16)11-9(13)6-8(15)7-10(11)14/h6-7H,4-5,15H2,1-3H3
InChIKeyHBDQRFGTXZWBJT-UHFFFAOYSA-N
XLogP1.87
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(4-methylpentylsulfinyl)aniline
CID 83161624
3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
CID 106735746
2-(4-amino-2,6-difluorophenyl)sulfinyl-N,N-dimethylacetamide
CID 61369612
2-(2-tert-butylsulfonylethylsulfinyl)ethanamine
CID 106735658
4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
CID 63891036
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 65445923
2-(4-amino-2,6-difluorophenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 61373501
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
3,5-difluoro-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 64772814
4-[(5-chlorothiophen-2-yl)methylsulfinyl]-3,5-difluoroaniline
CID 61369438
2-tert-butylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728822

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline?
The IUPAC name of 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline (CID 106728965) is 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline?
The canonical SMILES for 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline is CC(C)(C)S(=O)(=O)CCS(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline?
The InChIKey is HBDQRFGTXZWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S2/c1-12(2,3)20(17,18)5-4-19(16)11-9(13)6-8(15)7-10(11)14/h6-7H,4-5,15H2,1-3H3.
What are the key properties of 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline?
4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline has a molecular weight of 325.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline is sourced from PubChem (CID 106728965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).