4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol

C19H23NO2S — CID 10853837

IUPAC4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(O)cc1)O2
InChIInChI=1S/C19H23NO2S/c1-11-12(2)18-16(13(3)17(11)20)9-19(4,22-18)10-23-15-7-5-14(21)6-8-15/h5-8,21H,9-10,20H2,1-4H3
InChIKeyYHAHRNRAZNFISF-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.39
Rot. Bonds3

About 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol

4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol (PubChem CID 10853837) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol
PubChem CID10853837
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(O)cc1)O2
InChIInChI=1S/C19H23NO2S/c1-11-12(2)18-16(13(3)17(11)20)9-19(4,22-18)10-23-15-7-5-14(21)6-8-15/h5-8,21H,9-10,20H2,1-4H3
InChIKeyYHAHRNRAZNFISF-UHFFFAOYSA-N
XLogP4.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol?
The IUPAC name of 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol (CID 10853837) is 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol is Cc1c(C)c2c(c(C)c1N)CC(C)(CSc1ccc(O)cc1)O2.
What is the InChIKey of 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol?
The InChIKey is YHAHRNRAZNFISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-11-12(2)18-16(13(3)17(11)20)9-19(4,22-18)10-23-15-7-5-14(21)6-8-15/h5-8,21H,9-10,20H2,1-4H3.
What are the key properties of 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol?
4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol has a molecular weight of 329.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol is sourced from PubChem (CID 10853837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).