2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate

C17H27NO4S — CID 58283157

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO4S/c19-16(22-4-1-18-2-5-23(20,21)6-3-18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2
InChIKeyWKYKDGXCZAMLTE-UHFFFAOYSA-N
MW341.47 g/mol
LogP1.48
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate (PubChem CID 58283157) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate
PubChem CID58283157
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27NO4S/c19-16(22-4-1-18-2-5-23(20,21)6-3-18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2
InChIKeyWKYKDGXCZAMLTE-UHFFFAOYSA-N
XLogP1.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate (CID 58283157) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate is O=C(OCCN1CCS(=O)(=O)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate?
The InChIKey is WKYKDGXCZAMLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c19-16(22-4-1-18-2-5-23(20,21)6-3-18)17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,1-12H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate has a molecular weight of 341.47 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl adamantane-1-carboxylate is sourced from PubChem (CID 58283157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).