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

C21H35NO5S — CID 58283223

IUPAC(2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H35NO5S/c1-15(2)21(18-10-16-9-17(12-18)13-19(21)11-16)27-20(23)14-26-6-3-22-4-7-28(24,25)8-5-22/h15-19H,3-14H2,1-2H3
InChIKeyRBCOLTBVXPMGKH-UHFFFAOYSA-N
MW413.58 g/mol
LogP2.13
Rot. Bonds7

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

(2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (PubChem CID 58283223) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
PubChem CID58283223
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name(2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H35NO5S/c1-15(2)21(18-10-16-9-17(12-18)13-19(21)11-16)27-20(23)14-26-6-3-22-4-7-28(24,25)8-5-22/h15-19H,3-14H2,1-2H3
InChIKeyRBCOLTBVXPMGKH-UHFFFAOYSA-N
XLogP2.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 52.13
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-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (CID 58283223) is (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is CC(C)C1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The InChIKey is RBCOLTBVXPMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-15(2)21(18-10-16-9-17(12-18)13-19(21)11-16)27-20(23)14-26-6-3-22-4-7-28(24,25)8-5-22/h15-19H,3-14H2,1-2H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
(2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate has a molecular weight of 413.58 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is sourced from PubChem (CID 58283223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).