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

C15H11Cl2NS2 — CID 43305185

IUPAC3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2sc3ccccc3c2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NS2/c16-11-7-9(18)5-6-13(11)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2
InChIKeySGSZYXQKNOCBSL-UHFFFAOYSA-N
MW340.30 g/mol
LogP6.08
Rot. Bonds3

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

3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline (PubChem CID 43305185) has the molecular formula C15H11Cl2NS2 and a molecular weight of 340.30 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
PubChem CID43305185
Molecular FormulaC15H11Cl2NS2
Molecular Weight340.30 g/mol
Exact Mass338.97
IUPAC Name3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2sc3ccccc3c2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2NS2/c16-11-7-9(18)5-6-13(11)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2
InChIKeySGSZYXQKNOCBSL-UHFFFAOYSA-N
XLogP6.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline (CID 43305185) is 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline is Nc1ccc(SCc2sc3ccccc3c2Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
The InChIKey is SGSZYXQKNOCBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NS2/c16-11-7-9(18)5-6-13(11)19-8-14-15(17)10-3-1-2-4-12(10)20-14/h1-7H,8,18H2.
What are the key properties of 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline?
3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline has a molecular weight of 340.30 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).