4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline

C15H11BrClNS2 — CID 79533612

IUPAC4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H11BrClNS2/c16-9-5-6-11(18)13(7-9)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2
InChIKeyICHFFHHTVPBBNN-UHFFFAOYSA-N
MW384.75 g/mol
LogP6.19
Rot. Bonds3

About 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline

4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline (PubChem CID 79533612) has the molecular formula C15H11BrClNS2 and a molecular weight of 384.75 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
PubChem CID79533612
Molecular FormulaC15H11BrClNS2
Molecular Weight384.75 g/mol
Exact Mass382.92
IUPAC Name4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(Br)cc1SCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H11BrClNS2/c16-9-5-6-11(18)13(7-9)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2
InChIKeyICHFFHHTVPBBNN-UHFFFAOYSA-N
XLogP6.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.75
LogP ≤ 56.19
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-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline (CID 79533612) is 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline is Nc1ccc(Br)cc1SCc1sc2ccccc2c1Cl.
What is the InChIKey of 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The InChIKey is ICHFFHHTVPBBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNS2/c16-9-5-6-11(18)13(7-9)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2.
What are the key properties of 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline has a molecular weight of 384.75 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).