4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline

C12H12ClNS2 — CID 79528136

IUPAC4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline
SMILESNc1ccc(Cl)cc1SCCc1ccsc1
InChIInChI=1S/C12H12ClNS2/c13-10-1-2-11(14)12(7-10)16-6-4-9-3-5-15-8-9/h1-3,5,7-8H,4,6,14H2
InChIKeyVCENANLGBIQAIN-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.32
Rot. Bonds4

About 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline

4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline (PubChem CID 79528136) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline
PubChem CID79528136
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline
SMILESNc1ccc(Cl)cc1SCCc1ccsc1
InChIInChI=1S/C12H12ClNS2/c13-10-1-2-11(14)12(7-10)16-6-4-9-3-5-15-8-9/h1-3,5,7-8H,4,6,14H2
InChIKeyVCENANLGBIQAIN-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.32
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-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline (CID 79528136) is 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline is Nc1ccc(Cl)cc1SCCc1ccsc1.
What is the InChIKey of 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline?
The InChIKey is VCENANLGBIQAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c13-10-1-2-11(14)12(7-10)16-6-4-9-3-5-15-8-9/h1-3,5,7-8H,4,6,14H2.
What are the key properties of 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline?
4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline has a molecular weight of 269.82 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-thiophen-3-ylethylsulfanyl)aniline is sourced from PubChem (CID 79528136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).