methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate

C16H25NO3S — CID 65171287

IUPACmethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3
InChIKeyQVRNVXQCSBOYBV-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.46
Rot. Bonds2

About methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate

methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate (PubChem CID 65171287) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
PubChem CID65171287
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Namemethyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3
InChIKeyQVRNVXQCSBOYBV-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate (CID 65171287) is methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)CC(C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
The InChIKey is QVRNVXQCSBOYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-20-15(18)13-8-21(19)9-14(17-13)16-5-10-2-11(6-16)4-12(3-10)7-16/h10-14,17H,2-9H2,1H3.
What are the key properties of methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate?
methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-adamantyl)-1-oxo-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 65171287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).