5-bromo-2-hexylsulfinylaniline

C12H18BrNOS — CID 81185932

IUPAC5-bromo-2-hexylsulfinylaniline
SMILESCCCCCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNOS/c1-2-3-4-5-8-16(15)12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyCLINYSQQTSFMTG-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.72
Rot. Bonds6

About 5-bromo-2-hexylsulfinylaniline

5-bromo-2-hexylsulfinylaniline (PubChem CID 81185932) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 5-bromo-2-hexylsulfinylaniline.

Molecular Properties

Compound Name5-bromo-2-hexylsulfinylaniline
PubChem CID81185932
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name5-bromo-2-hexylsulfinylaniline
SMILESCCCCCCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H18BrNOS/c1-2-3-4-5-8-16(15)12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyCLINYSQQTSFMTG-UHFFFAOYSA-N
XLogP3.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-heptylsulfinylaniline
CID 81175948
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
2-hexylsulfinyl-5-(trifluoromethyl)aniline
CID 81175172
2,5-dibromo-3-hexylsulfinylthiophene
CID 102231265
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
4-methyl-2-octylsulfinylaniline
CID 81184058
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
4-fluoro-2-nonylsulfinylaniline
CID 81182991
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
4-methyl-3-nonylsulfinylaniline
CID 81191018
3-methoxy-4-nonylsulfinylaniline
CID 81206546

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hexylsulfinylaniline?
The IUPAC name of 5-bromo-2-hexylsulfinylaniline (CID 81185932) is 5-bromo-2-hexylsulfinylaniline.
What is the SMILES notation for 5-bromo-2-hexylsulfinylaniline?
The canonical SMILES for 5-bromo-2-hexylsulfinylaniline is CCCCCCS(=O)c1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-hexylsulfinylaniline?
The InChIKey is CLINYSQQTSFMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-3-4-5-8-16(15)12-7-6-10(13)9-11(12)14/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 5-bromo-2-hexylsulfinylaniline?
5-bromo-2-hexylsulfinylaniline has a molecular weight of 304.25 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hexylsulfinylaniline is sourced from PubChem (CID 81185932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).