2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C17H27NO4S — CID 58283192

IUPAC2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO4S/c19-16(1-2-18-3-5-23(20,21)6-4-18)22-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15,17H,1-11H2
InChIKeyYHLRCSSNDOLDAI-UHFFFAOYSA-N
MW341.47 g/mol
LogP1.47
Rot. Bonds4

About 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283192) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283192
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO4S/c19-16(1-2-18-3-5-23(20,21)6-4-18)22-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15,17H,1-11H2
InChIKeyYHLRCSSNDOLDAI-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283192) is 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is YHLRCSSNDOLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c19-16(1-2-18-3-5-23(20,21)6-4-18)22-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15,17H,1-11H2.
What are the key properties of 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 341.47 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).