3-(2-methylthiophen-3-yl)aniline

C11H11NS — CID 102834201

IUPAC3-(2-methylthiophen-3-yl)aniline
SMILESCc1sccc1-c1cccc(N)c1
InChIInChI=1S/C11H11NS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
InChIKeyGKDOOPFGCSNOBK-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.31
Rot. Bonds1

About 3-(2-methylthiophen-3-yl)aniline

3-(2-methylthiophen-3-yl)aniline (PubChem CID 102834201) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 3-(2-methylthiophen-3-yl)aniline.

Molecular Properties

Compound Name3-(2-methylthiophen-3-yl)aniline
PubChem CID102834201
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name3-(2-methylthiophen-3-yl)aniline
SMILESCc1sccc1-c1cccc(N)c1
InChIInChI=1S/C11H11NS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3
InChIKeyGKDOOPFGCSNOBK-UHFFFAOYSA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthiophen-3-yl)aniline?
The IUPAC name of 3-(2-methylthiophen-3-yl)aniline (CID 102834201) is 3-(2-methylthiophen-3-yl)aniline.
What is the SMILES notation for 3-(2-methylthiophen-3-yl)aniline?
The canonical SMILES for 3-(2-methylthiophen-3-yl)aniline is Cc1sccc1-c1cccc(N)c1.
What is the InChIKey of 3-(2-methylthiophen-3-yl)aniline?
The InChIKey is GKDOOPFGCSNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-8-11(5-6-13-8)9-3-2-4-10(12)7-9/h2-7H,12H2,1H3.
What are the key properties of 3-(2-methylthiophen-3-yl)aniline?
3-(2-methylthiophen-3-yl)aniline has a molecular weight of 189.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiophen-3-yl)aniline is sourced from PubChem (CID 102834201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).