2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine

C19H23NOS — CID 10733987

IUPAC2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccccc1)O2
InChIInChI=1S/C19H23NOS/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,21-18)11-22-15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3
InChIKeyJIVJQOIRHLYLOY-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.68
Rot. Bonds3

About 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine

2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine (PubChem CID 10733987) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine
PubChem CID10733987
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccccc1)O2
InChIInChI=1S/C19H23NOS/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,21-18)11-22-15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3
InChIKeyJIVJQOIRHLYLOY-UHFFFAOYSA-N
XLogP4.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.68
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 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine?
The IUPAC name of 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine (CID 10733987) is 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccccc1)O2.
What is the InChIKey of 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine?
The InChIKey is JIVJQOIRHLYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,21-18)11-22-15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3.
What are the key properties of 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine?
2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine has a molecular weight of 313.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).