4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline

C13H15NOS — CID 79140875

IUPAC4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2cc(N)ccc2C)o1
InChIInChI=1S/C13H15NOS/c1-9-3-5-11(14)7-13(9)16-8-12-6-4-10(2)15-12/h3-7H,8,14H2,1-2H3
InChIKeyWITLFYFXYNLGDR-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.77
Rot. Bonds3

About 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline

4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline (PubChem CID 79140875) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
PubChem CID79140875
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2cc(N)ccc2C)o1
InChIInChI=1S/C13H15NOS/c1-9-3-5-11(14)7-13(9)16-8-12-6-4-10(2)15-12/h3-7H,8,14H2,1-2H3
InChIKeyWITLFYFXYNLGDR-UHFFFAOYSA-N
XLogP3.77
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.77
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-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline (CID 79140875) is 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline is Cc1ccc(CSc2cc(N)ccc2C)o1.
What is the InChIKey of 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The InChIKey is WITLFYFXYNLGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-3-5-11(14)7-13(9)16-8-12-6-4-10(2)15-12/h3-7H,8,14H2,1-2H3.
What are the key properties of 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79140875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).