5-methylsulfonyl-2-pentylsulfanylaniline

C12H19NO2S2 — CID 107747722

IUPAC5-methylsulfonyl-2-pentylsulfanylaniline
SMILESCCCCCSc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H19NO2S2/c1-3-4-5-8-16-12-7-6-10(9-11(12)13)17(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyCFOWWVAAOZEGDG-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.95
Rot. Bonds6

About 5-methylsulfonyl-2-pentylsulfanylaniline

5-methylsulfonyl-2-pentylsulfanylaniline (PubChem CID 107747722) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-methylsulfonyl-2-pentylsulfanylaniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-pentylsulfanylaniline
PubChem CID107747722
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Name5-methylsulfonyl-2-pentylsulfanylaniline
SMILESCCCCCSc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H19NO2S2/c1-3-4-5-8-16-12-7-6-10(9-11(12)13)17(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyCFOWWVAAOZEGDG-UHFFFAOYSA-N
XLogP2.95
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-nonylsulfanylaniline
CID 43129563
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
3-amino-4-pentylsulfanylbenzamide
CID 107747782
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-butylsulfanyl-5-nitroaniline
CID 62508477
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
3-dodecylsulfanyl-2-methylaniline
CID 79128711
1-(4-methylsulfonylphenyl)hexan-1-amine
CID 115837394
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
CID 154252154

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-pentylsulfanylaniline?
The IUPAC name of 5-methylsulfonyl-2-pentylsulfanylaniline (CID 107747722) is 5-methylsulfonyl-2-pentylsulfanylaniline.
What is the SMILES notation for 5-methylsulfonyl-2-pentylsulfanylaniline?
The canonical SMILES for 5-methylsulfonyl-2-pentylsulfanylaniline is CCCCCSc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 5-methylsulfonyl-2-pentylsulfanylaniline?
The InChIKey is CFOWWVAAOZEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-4-5-8-16-12-7-6-10(9-11(12)13)17(2,14)15/h6-7,9H,3-5,8,13H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-pentylsulfanylaniline?
5-methylsulfonyl-2-pentylsulfanylaniline has a molecular weight of 273.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-pentylsulfanylaniline is sourced from PubChem (CID 107747722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).