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

C20H25NOS — CID 10639957

IUPAC2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSCc1ccccc1)O2
InChIInChI=1S/C20H25NOS/c1-13-14(2)19-17(15(3)18(13)21)10-20(4,22-19)12-23-11-16-8-6-5-7-9-16/h5-9H,10-12,21H2,1-4H3
InChIKeyQZBIXUFOADJZKN-UHFFFAOYSA-N
MW327.49 g/mol
LogP4.82
Rot. Bonds4

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

2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (PubChem CID 10639957) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
PubChem CID10639957
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSCc1ccccc1)O2
InChIInChI=1S/C20H25NOS/c1-13-14(2)19-17(15(3)18(13)21)10-20(4,22-19)12-23-11-16-8-6-5-7-9-16/h5-9H,10-12,21H2,1-4H3
InChIKeyQZBIXUFOADJZKN-UHFFFAOYSA-N
XLogP4.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.82
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-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (CID 10639957) is 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CSCc1ccccc1)O2.
What is the InChIKey of 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The InChIKey is QZBIXUFOADJZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-13-14(2)19-17(15(3)18(13)21)10-20(4,22-19)12-23-11-16-8-6-5-7-9-16/h5-9H,10-12,21H2,1-4H3.
What are the key properties of 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine has a molecular weight of 327.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10639957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).