2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline

C12H13NOS — CID 107779582

IUPAC2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1cc(Sc2ccoc2C)ccc1N
InChIInChI=1S/C12H13NOS/c1-8-7-10(3-4-11(8)13)15-12-5-6-14-9(12)2/h3-7H,13H2,1-2H3
InChIKeyVEYZDLWHLBDSMC-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.63
Rot. Bonds2

About 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline

2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline (PubChem CID 107779582) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline.

Molecular Properties

Compound Name2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline
PubChem CID107779582
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline
SMILESCc1cc(Sc2ccoc2C)ccc1N
InChIInChI=1S/C12H13NOS/c1-8-7-10(3-4-11(8)13)15-12-5-6-14-9(12)2/h3-7H,13H2,1-2H3
InChIKeyVEYZDLWHLBDSMC-UHFFFAOYSA-N
XLogP3.63
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.63
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 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline?
The IUPAC name of 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline (CID 107779582) is 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline.
What is the SMILES notation for 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline?
The canonical SMILES for 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline is Cc1cc(Sc2ccoc2C)ccc1N.
What is the InChIKey of 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline?
The InChIKey is VEYZDLWHLBDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-7-10(3-4-11(8)13)15-12-5-6-14-9(12)2/h3-7H,13H2,1-2H3.
What are the key properties of 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline?
2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline has a molecular weight of 219.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylfuran-3-yl)sulfanylaniline is sourced from PubChem (CID 107779582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).