5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane

C12H23NOS — CID 117226611

IUPAC5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane
SMILESCC1(C)CNC(CC2CCCCS2)OC1
InChIInChI=1S/C12H23NOS/c1-12(2)8-13-11(14-9-12)7-10-5-3-4-6-15-10/h10-11,13H,3-9H2,1-2H3
InChIKeyVLRQTSJEQOUNHD-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.63
Rot. Bonds2

About 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane

5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane (PubChem CID 117226611) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane
PubChem CID117226611
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane
SMILESCC1(C)CNC(CC2CCCCS2)OC1
InChIInChI=1S/C12H23NOS/c1-12(2)8-13-11(14-9-12)7-10-5-3-4-6-15-10/h10-11,13H,3-9H2,1-2H3
InChIKeyVLRQTSJEQOUNHD-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane?
The IUPAC name of 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane (CID 117226611) is 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane.
What is the SMILES notation for 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane?
The canonical SMILES for 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane is CC1(C)CNC(CC2CCCCS2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane?
The InChIKey is VLRQTSJEQOUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-12(2)8-13-11(14-9-12)7-10-5-3-4-6-15-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane?
5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane has a molecular weight of 229.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazinane is sourced from PubChem (CID 117226611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).