4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline

C11H9BrClNS2 — CID 79150234

IUPAC4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2sccc2Br)cc1Cl
InChIInChI=1S/C11H9BrClNS2/c12-8-3-4-15-11(8)6-16-7-1-2-10(14)9(13)5-7/h1-5H,6,14H2
InChIKeyYMAYIXZRZXSJIX-UHFFFAOYSA-N
MW334.69 g/mol
LogP5.04
Rot. Bonds3

About 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline

4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline (PubChem CID 79150234) has the molecular formula C11H9BrClNS2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline.

Molecular Properties

Compound Name4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline
PubChem CID79150234
Molecular FormulaC11H9BrClNS2
Molecular Weight334.69 g/mol
Exact Mass332.90
IUPAC Name4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline
SMILESNc1ccc(SCc2sccc2Br)cc1Cl
InChIInChI=1S/C11H9BrClNS2/c12-8-3-4-15-11(8)6-16-7-1-2-10(14)9(13)5-7/h1-5H,6,14H2
InChIKeyYMAYIXZRZXSJIX-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline?
The IUPAC name of 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline (CID 79150234) is 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline.
What is the SMILES notation for 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline?
The canonical SMILES for 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline is Nc1ccc(SCc2sccc2Br)cc1Cl.
What is the InChIKey of 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline?
The InChIKey is YMAYIXZRZXSJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS2/c12-8-3-4-15-11(8)6-16-7-1-2-10(14)9(13)5-7/h1-5H,6,14H2.
What are the key properties of 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline?
4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline has a molecular weight of 334.69 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromothiophen-2-yl)methylsulfanyl]-2-chloroaniline is sourced from PubChem (CID 79150234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).