2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline

C13H14BrNO2S2 — CID 81175780

IUPAC2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(S(=O)Cc2ccc(Br)s2)c1
InChIInChI=1S/C13H14BrNO2S2/c1-2-17-9-3-5-11(15)12(7-9)19(16)8-10-4-6-13(14)18-10/h3-7H,2,8,15H2,1H3
InChIKeyZADGHGSSLJMYBR-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.80
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline

2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline (PubChem CID 81175780) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
PubChem CID81175780
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC Name2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(S(=O)Cc2ccc(Br)s2)c1
InChIInChI=1S/C13H14BrNO2S2/c1-2-17-9-3-5-11(15)12(7-9)19(16)8-10-4-6-13(14)18-10/h3-7H,2,8,15H2,1H3
InChIKeyZADGHGSSLJMYBR-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.80
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-[(5-bromothiophen-2-yl)methylsulfinyl]-4-fluoroaniline
CID 81183161
2-[(3-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
CID 81176414
4-ethoxy-2-(2-methylpropylsulfinyl)aniline
CID 81175032
4-ethoxy-2-(2-methoxyethylsulfinyl)aniline
CID 81176021
4-ethoxy-2-(3-fluoropropylsulfinyl)aniline
CID 81174804
4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81175653
4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline
CID 103143105
4-ethoxy-2-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106459972
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
(5-bromothiophen-2-yl)methanesulfinate
CID 175264944
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline (CID 81175780) is 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline is CCOc1ccc(N)c(S(=O)Cc2ccc(Br)s2)c1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline?
The InChIKey is ZADGHGSSLJMYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-2-17-9-3-5-11(15)12(7-9)19(16)8-10-4-6-13(14)18-10/h3-7H,2,8,15H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline?
2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline has a molecular weight of 360.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline is sourced from PubChem (CID 81175780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).