1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine

C13H19NOS — CID 62996267

IUPAC1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1SC1CCOCC1
InChIInChI=1S/C13H19NOS/c1-10(14)12-4-2-3-5-13(12)16-11-6-8-15-9-7-11/h2-5,10-11H,6-9,14H2,1H3
InChIKeyZCYCDKMODFJUBG-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.98
Rot. Bonds3

About 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine

1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 62996267) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID62996267
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccccc1SC1CCOCC1
InChIInChI=1S/C13H19NOS/c1-10(14)12-4-2-3-5-13(12)16-11-6-8-15-9-7-11/h2-5,10-11H,6-9,14H2,1H3
InChIKeyZCYCDKMODFJUBG-UHFFFAOYSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 55140919
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996268
1-[3-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 114059014
(1R)-1-[2-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750521
1-[2-(oxan-4-yloxy)phenyl]ethanamine
CID 61288976
1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62994844
[2-(oxan-4-ylsulfanyl)phenyl]methanol
CID 63835548
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
1-(2-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
CID 64625961
1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
CID 82973582
4-(oxan-4-ylsulfanyl)naphthalen-1-ol
CID 112596088
1-(2-cyclopentylsulfanyl-5-fluorophenyl)ethanamine
CID 63114870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 62996267) is 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccccc1SC1CCOCC1.
What is the InChIKey of 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is ZCYCDKMODFJUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(14)12-4-2-3-5-13(12)16-11-6-8-15-9-7-11/h2-5,10-11H,6-9,14H2,1H3.
What are the key properties of 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine?
1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 237.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 62996267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).