(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate

C20H33NO5S — CID 58283375

IUPAC(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H33NO5S/c1-2-20(17-10-15-9-16(12-17)13-18(20)11-15)26-19(22)14-25-6-3-21-4-7-27(23,24)8-5-21/h15-18H,2-14H2,1H3
InChIKeyVVXGWUJNZYZTAW-UHFFFAOYSA-N
MW399.55 g/mol
LogP1.88
Rot. Bonds7

About (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate

(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (PubChem CID 58283375) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
PubChem CID58283375
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H33NO5S/c1-2-20(17-10-15-9-16(12-17)13-18(20)11-15)26-19(22)14-25-6-3-21-4-7-27(23,24)8-5-21/h15-18H,2-14H2,1H3
InChIKeyVVXGWUJNZYZTAW-UHFFFAOYSA-N
XLogP1.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (CID 58283375) is (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is CCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The InChIKey is VVXGWUJNZYZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-2-20(17-10-15-9-16(12-17)13-18(20)11-15)26-19(22)14-25-6-3-21-4-7-27(23,24)8-5-21/h15-18H,2-14H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
(2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate has a molecular weight of 399.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is sourced from PubChem (CID 58283375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).