2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

C14H17NOS — CID 107782529

IUPAC2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1ccccc1NCCSc1ccoc1C
InChIInChI=1S/C14H17NOS/c1-11-5-3-4-6-13(11)15-8-10-17-14-7-9-16-12(14)2/h3-7,9,15H,8,10H2,1-2H3
InChIKeyVAOQCIYJAGHYDC-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.10
Rot. Bonds5

About 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (PubChem CID 107782529) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
PubChem CID107782529
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1ccccc1NCCSc1ccoc1C
InChIInChI=1S/C14H17NOS/c1-11-5-3-4-6-13(11)15-8-10-17-14-7-9-16-12(14)2/h3-7,9,15H,8,10H2,1-2H3
InChIKeyVAOQCIYJAGHYDC-UHFFFAOYSA-N
XLogP4.10
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The IUPAC name of 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (CID 107782529) is 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is Cc1ccccc1NCCSc1ccoc1C.
What is the InChIKey of 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The InChIKey is VAOQCIYJAGHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-11-5-3-4-6-13(11)15-8-10-17-14-7-9-16-12(14)2/h3-7,9,15H,8,10H2,1-2H3.
What are the key properties of 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline has a molecular weight of 247.36 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is sourced from PubChem (CID 107782529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).