N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine

C12H23NOS — CID 102647515

IUPACN-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)C1=CCCCO1
InChIInChI=1S/C12H23NOS/c1-3-8-13-11(10-15-4-2)12-7-5-6-9-14-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyWLONCKMHVZTXJS-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.80
Rot. Bonds7

About N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine

N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine (PubChem CID 102647515) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine
PubChem CID102647515
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)C1=CCCCO1
InChIInChI=1S/C12H23NOS/c1-3-8-13-11(10-15-4-2)12-7-5-6-9-14-12/h7,11,13H,3-6,8-10H2,1-2H3
InChIKeyWLONCKMHVZTXJS-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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine (CID 102647515) is N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine is CCCNC(CSCC)C1=CCCCO1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine?
The InChIKey is WLONCKMHVZTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-8-13-11(10-15-4-2)12-7-5-6-9-14-12/h7,11,13H,3-6,8-10H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine?
N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine 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 N-[1-(3,4-dihydro-2H-pyran-6-yl)-2-ethylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 102647515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).