6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione

C13H17NO2S — CID 3044909

IUPAC6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione
SMILESCc1cc(C)cc(OCC2CCNC(=S)O2)c1
InChIInChI=1S/C13H17NO2S/c1-9-5-10(2)7-12(6-9)15-8-11-3-4-14-13(17)16-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyFJYZGKFLWKKSIX-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.35
Rot. Bonds3

About 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione

6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione (PubChem CID 3044909) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione
PubChem CID3044909
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione
SMILESCc1cc(C)cc(OCC2CCNC(=S)O2)c1
InChIInChI=1S/C13H17NO2S/c1-9-5-10(2)7-12(6-9)15-8-11-3-4-14-13(17)16-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyFJYZGKFLWKKSIX-UHFFFAOYSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione?
The IUPAC name of 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione (CID 3044909) is 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione.
What is the SMILES notation for 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione?
The canonical SMILES for 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione is Cc1cc(C)cc(OCC2CCNC(=S)O2)c1.
What is the InChIKey of 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione?
The InChIKey is FJYZGKFLWKKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-5-10(2)7-12(6-9)15-8-11-3-4-14-13(17)16-11/h5-7,11H,3-4,8H2,1-2H3,(H,14,17).
What are the key properties of 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione?
6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione has a molecular weight of 251.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenoxy)methyl]-1,3-oxazinane-2-thione is sourced from PubChem (CID 3044909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).