N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine

C15H23NO2S — CID 50950712

IUPACN-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine
SMILESCCCOc1c(CNC2CCSC2)cccc1OC
InChIInChI=1S/C15H23NO2S/c1-3-8-18-15-12(5-4-6-14(15)17-2)10-16-13-7-9-19-11-13/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyWJRGVVAUJPATRK-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.08
Rot. Bonds7

About N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine

N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine (PubChem CID 50950712) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine
PubChem CID50950712
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine
SMILESCCCOc1c(CNC2CCSC2)cccc1OC
InChIInChI=1S/C15H23NO2S/c1-3-8-18-15-12(5-4-6-14(15)17-2)10-16-13-7-9-19-11-13/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyWJRGVVAUJPATRK-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine (CID 50950712) is N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine is CCCOc1c(CNC2CCSC2)cccc1OC.
What is the InChIKey of N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine?
The InChIKey is WJRGVVAUJPATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-8-18-15-12(5-4-6-14(15)17-2)10-16-13-7-9-19-11-13/h4-6,13,16H,3,7-11H2,1-2H3.
What are the key properties of N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine?
N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine has a molecular weight of 281.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-2-propoxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 50950712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).