3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol

C14H21NOS — CID 115225274

IUPAC3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
SMILESCN(CCCS)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-15(7-2-10-17)8-5-12-3-4-14-13(11-12)6-9-16-14/h3-4,11,17H,2,5-10H2,1H3
InChIKeyZGWKMQXLZNRPLH-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.42
Rot. Bonds6

About 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol

3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol (PubChem CID 115225274) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
PubChem CID115225274
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
SMILESCN(CCCS)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-15(7-2-10-17)8-5-12-3-4-14-13(11-12)6-9-16-14/h3-4,11,17H,2,5-10H2,1H3
InChIKeyZGWKMQXLZNRPLH-UHFFFAOYSA-N
XLogP2.42
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136296
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490999
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222534
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 65444678
2,3-dihydro-1-benzofuran-5-ylmethanethiol
CID 79885132
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
2-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 65429361
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
CID 115193085
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol?
The IUPAC name of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol (CID 115225274) is 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol is CN(CCCS)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol?
The InChIKey is ZGWKMQXLZNRPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-15(7-2-10-17)8-5-12-3-4-14-13(11-12)6-9-16-14/h3-4,11,17H,2,5-10H2,1H3.
What are the key properties of 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol?
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol has a molecular weight of 251.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol is sourced from PubChem (CID 115225274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).