6-heptan-2-yl-2-methyl-6H-1,3-thiazine

C12H21NS — CID 139385882

IUPAC6-heptan-2-yl-2-methyl-6H-1,3-thiazine
SMILESCCCCCC(C)C1C=CN=C(C)S1
InChIInChI=1S/C12H21NS/c1-4-5-6-7-10(2)12-8-9-13-11(3)14-12/h8-10,12H,4-7H2,1-3H3
InChIKeyWRJRWOQDAGOPGL-UHFFFAOYSA-N
MW211.37 g/mol
LogP4.25
Rot. Bonds5

About 6-heptan-2-yl-2-methyl-6H-1,3-thiazine

6-heptan-2-yl-2-methyl-6H-1,3-thiazine (PubChem CID 139385882) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 6-heptan-2-yl-2-methyl-6H-1,3-thiazine.

Molecular Properties

Compound Name6-heptan-2-yl-2-methyl-6H-1,3-thiazine
PubChem CID139385882
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name6-heptan-2-yl-2-methyl-6H-1,3-thiazine
SMILESCCCCCC(C)C1C=CN=C(C)S1
InChIInChI=1S/C12H21NS/c1-4-5-6-7-10(2)12-8-9-13-11(3)14-12/h8-10,12H,4-7H2,1-3H3
InChIKeyWRJRWOQDAGOPGL-UHFFFAOYSA-N
XLogP4.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-2-yl-2-methyl-6H-1,3-thiazine?
The IUPAC name of 6-heptan-2-yl-2-methyl-6H-1,3-thiazine (CID 139385882) is 6-heptan-2-yl-2-methyl-6H-1,3-thiazine.
What is the SMILES notation for 6-heptan-2-yl-2-methyl-6H-1,3-thiazine?
The canonical SMILES for 6-heptan-2-yl-2-methyl-6H-1,3-thiazine is CCCCCC(C)C1C=CN=C(C)S1.
What is the InChIKey of 6-heptan-2-yl-2-methyl-6H-1,3-thiazine?
The InChIKey is WRJRWOQDAGOPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-5-6-7-10(2)12-8-9-13-11(3)14-12/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 6-heptan-2-yl-2-methyl-6H-1,3-thiazine?
6-heptan-2-yl-2-methyl-6H-1,3-thiazine has a molecular weight of 211.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-2-yl-2-methyl-6H-1,3-thiazine is sourced from PubChem (CID 139385882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).