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

C16H17NO2S — CID 81181359

IUPAC3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
SMILESCc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1)O2
InChIInChI=1S/C16H17NO2S/c1-11-5-6-16-12(7-11)8-14(19-16)10-20(18)15-4-2-3-13(17)9-15/h2-7,9,14H,8,10,17H2,1H3
InChIKeyLNLXNDGZPUHDTB-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.69
Rot. Bonds3

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

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline (PubChem CID 81181359) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
PubChem CID81181359
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
SMILESCc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1)O2
InChIInChI=1S/C16H17NO2S/c1-11-5-6-16-12(7-11)8-14(19-16)10-20(18)15-4-2-3-13(17)9-15/h2-7,9,14H,8,10,17H2,1H3
InChIKeyLNLXNDGZPUHDTB-UHFFFAOYSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.69
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-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890
2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81191811
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
4-chloro-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 66362667
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
(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
3-(oxan-4-ylmethylsulfinyl)aniline
CID 81180730
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dihydroindol-5-amine
CID 66362726

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline (CID 81181359) is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline is Cc1ccc2c(c1)CC(CS(=O)c1cccc(N)c1)O2.
What is the InChIKey of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
The InChIKey is LNLXNDGZPUHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-5-6-16-12(7-11)8-14(19-16)10-20(18)15-4-2-3-13(17)9-15/h2-7,9,14H,8,10,17H2,1H3.
What are the key properties of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline?
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline has a molecular weight of 287.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).