4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine

C12H17NO2S — CID 142196262

IUPAC4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine
SMILESCOCCOC1CCSc2ccc(N)cc21
InChIInChI=1S/C12H17NO2S/c1-14-5-6-15-11-4-7-16-12-3-2-9(13)8-10(11)12/h2-3,8,11H,4-7,13H2,1H3
InChIKeyNSYBWLNGNHFBMB-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.47
Rot. Bonds4

About 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine

4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine (PubChem CID 142196262) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine
PubChem CID142196262
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine
SMILESCOCCOC1CCSc2ccc(N)cc21
InChIInChI=1S/C12H17NO2S/c1-14-5-6-15-11-4-7-16-12-3-2-9(13)8-10(11)12/h2-3,8,11H,4-7,13H2,1H3
InChIKeyNSYBWLNGNHFBMB-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine?
The IUPAC name of 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine (CID 142196262) is 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine.
What is the SMILES notation for 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine?
The canonical SMILES for 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine is COCCOC1CCSc2ccc(N)cc21.
What is the InChIKey of 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine?
The InChIKey is NSYBWLNGNHFBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-5-6-15-11-4-7-16-12-3-2-9(13)8-10(11)12/h2-3,8,11H,4-7,13H2,1H3.
What are the key properties of 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine?
4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine has a molecular weight of 239.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-3,4-dihydro-2H-thiochromen-6-amine is sourced from PubChem (CID 142196262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).