[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

C15H21NOS — CID 79224274

IUPAC[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(CCSc2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H21NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-11,16H2
InChIKeyMXVWTTFTEYNZRV-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.07
Rot. Bonds5

About [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (PubChem CID 79224274) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.

Molecular Properties

Compound Name[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
PubChem CID79224274
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(CCSc2ccccc2)CC2CCC1O2
InChIInChI=1S/C15H21NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-11,16H2
InChIKeyMXVWTTFTEYNZRV-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The IUPAC name of [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (CID 79224274) is [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.
What is the SMILES notation for [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The canonical SMILES for [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is NCC1(CCSc2ccccc2)CC2CCC1O2.
What is the InChIKey of [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The InChIKey is MXVWTTFTEYNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c16-11-15(10-12-6-7-14(15)17-12)8-9-18-13-4-2-1-3-5-13/h1-5,12,14H,6-11,16H2.
What are the key properties of [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
[2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine has a molecular weight of 263.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is sourced from PubChem (CID 79224274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).