2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline

C11H17NO3S2 — CID 63659056

IUPAC2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
SMILESCS(=O)(=O)CCS(=O)CCc1ccccc1N
InChIInChI=1S/C11H17NO3S2/c1-17(14,15)9-8-16(13)7-6-10-4-2-3-5-11(10)12/h2-5H,6-9,12H2,1H3
InChIKeyZKAKDPKNUSHNHU-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.60
Rot. Bonds6

About 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline

2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline (PubChem CID 63659056) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
PubChem CID63659056
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline
SMILESCS(=O)(=O)CCS(=O)CCc1ccccc1N
InChIInChI=1S/C11H17NO3S2/c1-17(14,15)9-8-16(13)7-6-10-4-2-3-5-11(10)12/h2-5H,6-9,12H2,1H3
InChIKeyZKAKDPKNUSHNHU-UHFFFAOYSA-N
XLogP0.60
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.60
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-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 63660631
2-[2-[(4-chlorophenyl)methylsulfinyl]ethyl]aniline
CID 114790905
2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
CID 62495255
2-ethylaniline;sulfuric acid
CID 67820112
2-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 55079347
2-[2-(2-bromophenyl)sulfinylethyl]aniline
CID 55079394
2-(2-butan-2-ylsulfonylethyl)aniline
CID 62496097
2-[2-(3-methylbutylsulfonyl)ethyl]aniline
CID 107751691
ethane;2-ethylaniline
CID 90841248
2-ethylaniline;propane
CID 143529464
2-(2-benzylsulfonylethyl)aniline
CID 62496096
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]aniline
CID 62772139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline?
The IUPAC name of 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline (CID 63659056) is 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline.
What is the SMILES notation for 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline?
The canonical SMILES for 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline is CS(=O)(=O)CCS(=O)CCc1ccccc1N.
What is the InChIKey of 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline?
The InChIKey is ZKAKDPKNUSHNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-17(14,15)9-8-16(13)7-6-10-4-2-3-5-11(10)12/h2-5H,6-9,12H2,1H3.
What are the key properties of 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline?
2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline has a molecular weight of 275.39 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfonylethylsulfinyl)ethyl]aniline is sourced from PubChem (CID 63659056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).