4-(2-propan-2-ylsulfonylethylsulfanyl)aniline

C11H17NO2S2 — CID 106725571

IUPAC4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
SMILESCC(C)S(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C11H17NO2S2/c1-9(2)16(13,14)8-7-15-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3
InChIKeyMAYANPMXEBYZFC-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.18
Rot. Bonds5

About 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline

4-(2-propan-2-ylsulfonylethylsulfanyl)aniline (PubChem CID 106725571) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
PubChem CID106725571
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
SMILESCC(C)S(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C11H17NO2S2/c1-9(2)16(13,14)8-7-15-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3
InChIKeyMAYANPMXEBYZFC-UHFFFAOYSA-N
XLogP2.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.18
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

2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenyl)sulfanyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethanesulfonamide
CID 115985246
2-(4-aminophenyl)sulfanyl-N-ethyl-N-(2-methylbutyl)ethanesulfonamide
CID 79481705
2-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
CID 106223717
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
CID 104957681
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
4-methyl-5-(2-propan-2-ylsulfonylethylsulfanyl)-1,2,4-triazol-3-amine
CID 106725597
N-(2-methylsulfonylethyl)-2-(4-propan-2-ylphenyl)sulfanylethanamine
CID 62583167

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline?
The IUPAC name of 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline (CID 106725571) is 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline.
What is the SMILES notation for 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline?
The canonical SMILES for 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline is CC(C)S(=O)(=O)CCSc1ccc(N)cc1.
What is the InChIKey of 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline?
The InChIKey is MAYANPMXEBYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9(2)16(13,14)8-7-15-11-5-3-10(12)4-6-11/h3-6,9H,7-8,12H2,1-2H3.
What are the key properties of 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline?
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline has a molecular weight of 259.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-ylsulfonylethylsulfanyl)aniline is sourced from PubChem (CID 106725571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).