3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline

C12H12ClNS2 — CID 79141954

IUPAC3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccc(Cl)s1
InChIInChI=1S/C12H12ClNS2/c1-8-2-3-9(14)6-11(8)15-7-10-4-5-12(13)16-10/h2-6H,7,14H2,1H3
InChIKeyBZDGUPLOOLNQCT-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.58
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline

3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline (PubChem CID 79141954) has the molecular formula C12H12ClNS2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
PubChem CID79141954
Molecular FormulaC12H12ClNS2
Molecular Weight269.82 g/mol
Exact Mass269.01
IUPAC Name3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccc(Cl)s1
InChIInChI=1S/C12H12ClNS2/c1-8-2-3-9(14)6-11(8)15-7-10-4-5-12(13)16-10/h2-6H,7,14H2,1H3
InChIKeyBZDGUPLOOLNQCT-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline 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-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline (CID 79141954) is 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline is Cc1ccc(N)cc1SCc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline?
The InChIKey is BZDGUPLOOLNQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS2/c1-8-2-3-9(14)6-11(8)15-7-10-4-5-12(13)16-10/h2-6H,7,14H2,1H3.
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline?
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline has a molecular weight of 269.82 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79141954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).