(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate

C16H25NO2S — CID 70799556

IUPAC(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate
SMILESCC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25NO2S/c1-16(19-15(18)17-2-4-20-5-3-17)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,2-10H2,1H3
InChIKeyVHFRCXIZBPNOPK-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.39
Rot. Bonds1

About (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate

(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate (PubChem CID 70799556) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate
PubChem CID70799556
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate
SMILESCC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H25NO2S/c1-16(19-15(18)17-2-4-20-5-3-17)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,2-10H2,1H3
InChIKeyVHFRCXIZBPNOPK-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate (CID 70799556) is (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate is CC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate?
The InChIKey is VHFRCXIZBPNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(19-15(18)17-2-4-20-5-3-17)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,2-10H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate?
(2-methyl-2-adamantyl) thiomorpholine-4-carboxylate has a molecular weight of 295.45 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) thiomorpholine-4-carboxylate is sourced from PubChem (CID 70799556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).