2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol

C14H21NOS — CID 115224523

IUPAC2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-14(2,10-15-6-8-17)12-3-4-13-11(9-12)5-7-16-13/h3-4,9,15,17H,5-8,10H2,1-2H3
InChIKeyPCMFGZXBIQNOBC-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.42
Rot. Bonds5

About 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol (PubChem CID 115224523) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol
PubChem CID115224523
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol
SMILESCC(C)(CNCCS)c1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-14(2,10-15-6-8-17)12-3-4-13-11(9-12)5-7-16-13/h3-4,9,15,17H,5-8,10H2,1-2H3
InChIKeyPCMFGZXBIQNOBC-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]-2-methylpropane-1,2-diamine
CID 115136364
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
N'-[2-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropyl]ethane-1,2-diamine
CID 115195630
3-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine
CID 22592399
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830115
N'-[2-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropyl]-N-methylmethanediamine
CID 115227515
[[2-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropyl]amino]methanol
CID 115229672
5-(4-chloro-2-methylbutan-2-yl)-2,3-dihydro-1-benzofuran
CID 79837255
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]pyrrolidin-3-amine
CID 115119195
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
N-[2-(3,4-dihydro-2H-chromen-6-yl)-2-methylpropyl]acetamide
CID 115191462

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol?
The IUPAC name of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol (CID 115224523) is 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol?
The canonical SMILES for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol is CC(C)(CNCCS)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol?
The InChIKey is PCMFGZXBIQNOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,10-15-6-8-17)12-3-4-13-11(9-12)5-7-16-13/h3-4,9,15,17H,5-8,10H2,1-2H3.
What are the key properties of 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol?
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol has a molecular weight of 251.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropyl]amino]ethanethiol is sourced from PubChem (CID 115224523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).