3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine

C12H17NO2S — CID 64610350

IUPAC3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOCCSC1COc2ccccc2C1N
InChIInChI=1S/C12H17NO2S/c1-14-6-7-16-11-8-15-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeySHTIEVKYHPOZCU-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.83
Rot. Bonds4

About 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine

3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 64610350) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID64610350
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCOCCSC1COc2ccccc2C1N
InChIInChI=1S/C12H17NO2S/c1-14-6-7-16-11-8-15-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3
InChIKeySHTIEVKYHPOZCU-UHFFFAOYSA-N
XLogP1.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine (CID 64610350) is 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is COCCSC1COc2ccccc2C1N.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is SHTIEVKYHPOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-6-7-16-11-8-15-10-5-3-2-4-9(10)12(11)13/h2-5,11-12H,6-8,13H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine?
3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 239.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 64610350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).