5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline

C10H14BrNO3S2 — CID 81184724

IUPAC5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
SMILESCS(=O)(=O)CCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C10H14BrNO3S2/c1-17(14,15)6-2-5-16(13)10-4-3-8(11)7-9(10)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyHZVKVPITFQQICY-UHFFFAOYSA-N
MW340.26 g/mol
LogP1.57
Rot. Bonds5

About 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline

5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline (PubChem CID 81184724) has the molecular formula C10H14BrNO3S2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
PubChem CID81184724
Molecular FormulaC10H14BrNO3S2
Molecular Weight340.26 g/mol
Exact Mass338.96
IUPAC Name5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
SMILESCS(=O)(=O)CCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C10H14BrNO3S2/c1-17(14,15)6-2-5-16(13)10-4-3-8(11)7-9(10)12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyHZVKVPITFQQICY-UHFFFAOYSA-N
XLogP1.57
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.57
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

5-bromo-2-hexylsulfinylaniline
CID 81185932
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
5-bromo-2-(1,3-thiazol-2-ylmethylsulfinyl)aniline
CID 81184906
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline?
The IUPAC name of 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline (CID 81184724) is 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline.
What is the SMILES notation for 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline?
The canonical SMILES for 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline is CS(=O)(=O)CCCS(=O)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline?
The InChIKey is HZVKVPITFQQICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S2/c1-17(14,15)6-2-5-16(13)10-4-3-8(11)7-9(10)12/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline?
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline has a molecular weight of 340.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline is sourced from PubChem (CID 81184724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).