N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine

C16H25NOS — CID 124751416

IUPACN-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine
SMILESCCN(CCSc1ccccc1)C[C@H]1CCCOC1
InChIInChI=1S/C16H25NOS/c1-2-17(13-15-7-6-11-18-14-15)10-12-19-16-8-4-3-5-9-16/h3-5,8-9,15H,2,6-7,10-14H2,1H3/t15-/m1/s1
InChIKeyGLVHGJVAVFUHET-OAHLLOKOSA-N
MW279.45 g/mol
LogP3.53
Rot. Bonds7

About N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine

N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine (PubChem CID 124751416) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine
PubChem CID124751416
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine
SMILESCCN(CCSc1ccccc1)C[C@H]1CCCOC1
InChIInChI=1S/C16H25NOS/c1-2-17(13-15-7-6-11-18-14-15)10-12-19-16-8-4-3-5-9-16/h3-5,8-9,15H,2,6-7,10-14H2,1H3/t15-/m1/s1
InChIKeyGLVHGJVAVFUHET-OAHLLOKOSA-N
XLogP3.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine (CID 124751416) is N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine is CCN(CCSc1ccccc1)C[C@H]1CCCOC1.
What is the InChIKey of N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine?
The InChIKey is GLVHGJVAVFUHET-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25NOS/c1-2-17(13-15-7-6-11-18-14-15)10-12-19-16-8-4-3-5-9-16/h3-5,8-9,15H,2,6-7,10-14H2,1H3/t15-/m1/s1.
What are the key properties of N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine?
N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(3R)-oxan-3-yl]methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 124751416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).