4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline

C12H17NO2S2 — CID 113412222

IUPAC4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
SMILESC=CCSCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S2/c1-3-9-16-10-8-13-11-4-6-12(7-5-11)17(2,14)15/h3-7,13H,1,8-10H2,2H3
InChIKeyRRZBRTFBSDINFQ-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.42
Rot. Bonds7

About 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline

4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline (PubChem CID 113412222) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
PubChem CID113412222
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline
SMILESC=CCSCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO2S2/c1-3-9-16-10-8-13-11-4-6-12(7-5-11)17(2,14)15/h3-7,13H,1,8-10H2,2H3
InChIKeyRRZBRTFBSDINFQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-prop-2-enylsulfanylethylamino)benzenesulfonamide
CID 106430171
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(3-methylbut-3-enyl)-4-methylsulfonylaniline
CID 114471944
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-but-3-ynyl-4-methylsulfonylaniline
CID 63654849
3-fluoro-4-(2-prop-2-enylsulfanylethylsulfamoyl)benzenesulfonyl chloride
CID 106428409
2-bromo-4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106433213
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
3-[4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]propan-1-ol
CID 67905414

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline (CID 113412222) is 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline is C=CCSCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline?
The InChIKey is RRZBRTFBSDINFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-3-9-16-10-8-13-11-4-6-12(7-5-11)17(2,14)15/h3-7,13H,1,8-10H2,2H3.
What are the key properties of 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline?
4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline has a molecular weight of 271.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(2-prop-2-enylsulfanylethyl)aniline is sourced from PubChem (CID 113412222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).