2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline

C17H19NO2S — CID 81191811

IUPAC2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
SMILESCc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1C)O2
InChIInChI=1S/C17H19NO2S/c1-11-6-7-16-13(8-11)9-14(20-16)10-21(19)17-5-3-4-15(18)12(17)2/h3-8,14H,9-10,18H2,1-2H3
InChIKeyZTSWVROCFQLZPR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.00
Rot. Bonds3

About 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline

2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline (PubChem CID 81191811) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
PubChem CID81191811
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
SMILESCc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1C)O2
InChIInChI=1S/C17H19NO2S/c1-11-6-7-16-13(8-11)9-14(20-16)10-21(19)17-5-3-4-15(18)12(17)2/h3-8,14H,9-10,18H2,1-2H3
InChIKeyZTSWVROCFQLZPR-UHFFFAOYSA-N
XLogP3.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81181359
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]pyridin-3-amine
CID 66362389
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
CID 81181663
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
3-[(4-ethylmorpholin-2-yl)methylsulfinyl]-2-methylaniline
CID 81190289
2-[2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]ethyl]aniline
CID 102902368
3-ethylsulfinyl-2-methylaniline
CID 81191050
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutyl]methanamine
CID 66360102
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The IUPAC name of 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline (CID 81191811) is 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline is Cc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1C)O2.
What is the InChIKey of 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The InChIKey is ZTSWVROCFQLZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-6-7-16-13(8-11)9-14(20-16)10-21(19)17-5-3-4-15(18)12(17)2/h3-8,14H,9-10,18H2,1-2H3.
What are the key properties of 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline has a molecular weight of 301.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81191811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).