2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane

C17H27NOS — CID 168924261

IUPAC2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
SMILESCC.CN(CCc1ccc2occc2c1)SC(C)(C)C
InChIInChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-14-13(11-12)8-10-17-14;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3
InChIKeyOVFIOEFOBGUXJX-UHFFFAOYSA-N
MW293.48 g/mol
LogP5.38
Rot. Bonds4

About 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane

2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane (PubChem CID 168924261) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
PubChem CID168924261
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
SMILESCC.CN(CCc1ccc2occc2c1)SC(C)(C)C
InChIInChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-14-13(11-12)8-10-17-14;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3
InChIKeyOVFIOEFOBGUXJX-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-6-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane
CID 168924111
2-(1-benzofuran-5-yl)-N-methylethanamine
CID 168924293
4-(1-benzofuran-5-yl)butan-2-one
CID 70511812
1-benzofuran-5-ylmethanamine
CID 2795182
5-(chloromethyl)-1-benzofuran
CID 54069342
1,7-bis(1-benzofuran-5-yl)heptane-3,5-dione
CID 58234278
tert-butyl N-[(2R)-1-(1-benzofuran-5-yl)propan-2-yl]-N-methylcarbamate
CID 168745505
5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran
CID 134907407
(2S)-2-amino-4-(1-benzofuran-5-yl)butanoic acid
CID 168737389
ethane;5-methyl-1-benzofuran;propane
CID 145107108
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
1-benzofuran-5-ylmethanesulfonyl chloride
CID 53436020

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The IUPAC name of 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane (CID 168924261) is 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The canonical SMILES for 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane is CC.CN(CCc1ccc2occc2c1)SC(C)(C)C.
What is the InChIKey of 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
The InChIKey is OVFIOEFOBGUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS.C2H6/c1-15(2,3)18-16(4)9-7-12-5-6-14-13(11-12)8-10-17-14;1-2/h5-6,8,10-11H,7,9H2,1-4H3;1-2H3.
What are the key properties of 2-(1-benzofuran-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane?
2-(1-benzofuran-5-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-5-yl)-N-tert-butylsulfanyl-N-methylethanamine;ethane is sourced from PubChem (CID 168924261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).