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

C19H31NO5S — CID 58283242

IUPAC(2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H31NO5S/c1-19(16-9-14-8-15(11-16)12-17(19)10-14)25-18(21)13-24-5-2-20-3-6-26(22,23)7-4-20/h14-17H,2-13H2,1H3
InChIKeyWJVKMLNLEHZKTQ-UHFFFAOYSA-N
MW385.53 g/mol
LogP1.49
Rot. Bonds6

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

(2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (PubChem CID 58283242) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
PubChem CID58283242
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name(2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate
SMILESCC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H31NO5S/c1-19(16-9-14-8-15(11-16)12-17(19)10-14)25-18(21)13-24-5-2-20-3-6-26(22,23)7-4-20/h14-17H,2-13H2,1H3
InChIKeyWJVKMLNLEHZKTQ-UHFFFAOYSA-N
XLogP1.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.49
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-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate (CID 58283242) is (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is CC1(OC(=O)COCCN2CCS(=O)(=O)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
The InChIKey is WJVKMLNLEHZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-19(16-9-14-8-15(11-16)12-17(19)10-14)25-18(21)13-24-5-2-20-3-6-26(22,23)7-4-20/h14-17H,2-13H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate?
(2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate has a molecular weight of 385.53 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]acetate is sourced from PubChem (CID 58283242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).