5-methyl-1,3-oxazinane-2-thione

C5H9NOS — CID 143100001

IUPAC5-methyl-1,3-oxazinane-2-thione
SMILESCC1CNC(=S)OC1
InChIInChI=1S/C5H9NOS/c1-4-2-6-5(8)7-3-4/h4H,2-3H2,1H3,(H,6,8)
InChIKeyLFALWJWVQVGYED-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.53
Rot. Bonds

About 5-methyl-1,3-oxazinane-2-thione

5-methyl-1,3-oxazinane-2-thione (PubChem CID 143100001) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 5-methyl-1,3-oxazinane-2-thione.

Molecular Properties

Compound Name5-methyl-1,3-oxazinane-2-thione
PubChem CID143100001
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name5-methyl-1,3-oxazinane-2-thione
SMILESCC1CNC(=S)OC1
InChIInChI=1S/C5H9NOS/c1-4-2-6-5(8)7-3-4/h4H,2-3H2,1H3,(H,6,8)
InChIKeyLFALWJWVQVGYED-UHFFFAOYSA-N
XLogP0.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-1,3-oxazinane-2-thione?
The IUPAC name of 5-methyl-1,3-oxazinane-2-thione (CID 143100001) is 5-methyl-1,3-oxazinane-2-thione.
What is the SMILES notation for 5-methyl-1,3-oxazinane-2-thione?
The canonical SMILES for 5-methyl-1,3-oxazinane-2-thione is CC1CNC(=S)OC1.
What is the InChIKey of 5-methyl-1,3-oxazinane-2-thione?
The InChIKey is LFALWJWVQVGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-4-2-6-5(8)7-3-4/h4H,2-3H2,1H3,(H,6,8).
What are the key properties of 5-methyl-1,3-oxazinane-2-thione?
5-methyl-1,3-oxazinane-2-thione has a molecular weight of 131.20 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-oxazinane-2-thione is sourced from PubChem (CID 143100001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).