1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine

C12H23NOS — CID 102647518

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1=CCCCO1
InChIInChI=1S/C12H23NOS/c1-3-9-15-10-11(13-4-2)12-7-5-6-8-14-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyUZMWWXVTIIWRSG-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.80
Rot. Bonds7

About 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine

1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine (PubChem CID 102647518) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine
PubChem CID102647518
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)C1=CCCCO1
InChIInChI=1S/C12H23NOS/c1-3-9-15-10-11(13-4-2)12-7-5-6-8-14-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyUZMWWXVTIIWRSG-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine (CID 102647518) is 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine is CCCSCC(NCC)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine?
The InChIKey is UZMWWXVTIIWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-9-15-10-11(13-4-2)12-7-5-6-8-14-12/h7,11,13H,3-6,8-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine?
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine has a molecular weight of 229.39 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2-propylsulfanylethanamine is sourced from PubChem (CID 102647518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).