2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane

C17H27NOS — CID 168924111

IUPAC2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
SMILESCC.CN(CCc1ccc2ccoc2c1)SC(C)(C)C
InChIInChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-13-8-10-17-14(13)11-12;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3
InChIKeySLFACVARFBVYPF-UHFFFAOYSA-N
MW293.48 g/mol
LogP5.38
Rot. Bonds4

About 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane

2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane (PubChem CID 168924111) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
PubChem CID168924111
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
SMILESCC.CN(CCc1ccc2ccoc2c1)SC(C)(C)C
InChIInChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-13-8-10-17-14(13)11-12;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3
InChIKeySLFACVARFBVYPF-UHFFFAOYSA-N
XLogP5.38
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
CID 168924261
4-(1-benzofuran-6-yl)butan-1-ol
CID 173058838
6-tert-butylsulfanyl-1-benzofuran
CID 90702681
[(2S)-1-(1-benzofuran-6-yl)propan-2-yl]-methylazanium
CID 168924314
2-(1-benzofuran-6-yl)ethyl carbamate
CID 151771491
6-(propan-2-yloxymethyl)-1-benzofuran
CID 171518537
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
3-(1-benzofuran-6-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 168924123
3-(1-benzofuran-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168924113
[3-ethenyl-2-[(Z)-prop-1-enyl]-1H-inden-1-yl]methyl N-[2-(1-benzofuran-6-yl)ethyl]-N-methylcarbamate
CID 168924080
2-methyl-2-[methyl(2-naphthalen-2-ylethyl)amino]propanenitrile
CID 115129759

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The IUPAC name of 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane (CID 168924111) is 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane.
What is the SMILES notation for 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The canonical SMILES for 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane is CC.CN(CCc1ccc2ccoc2c1)SC(C)(C)C.
What is the InChIKey of 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The InChIKey is SLFACVARFBVYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-13-8-10-17-14(13)11-12;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3.
What are the key properties of 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane has a molecular weight of 293.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane is sourced from PubChem (CID 168924111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).