(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

C17H25NO4S — CID 52600378

IUPAC(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(C)(C)c1ccc(COC(=O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)15-6-4-14(5-7-15)13-22-16(19)12-18-8-10-23(20,21)11-9-18/h4-7H,8-13H2,1-3H3
InChIKeyADKKCRQCQQAWLY-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.76
Rot. Bonds4

About (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (PubChem CID 52600378) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
PubChem CID52600378
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESCC(C)(C)c1ccc(COC(=O)CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H25NO4S/c1-17(2,3)15-6-4-14(5-7-15)13-22-16(19)12-18-8-10-23(20,21)11-9-18/h4-7H,8-13H2,1-3H3
InChIKeyADKKCRQCQQAWLY-UHFFFAOYSA-N
XLogP1.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (CID 52600378) is (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is CC(C)(C)c1ccc(COC(=O)CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The InChIKey is ADKKCRQCQQAWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)15-6-4-14(5-7-15)13-22-16(19)12-18-8-10-23(20,21)11-9-18/h4-7H,8-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
(4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate has a molecular weight of 339.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is sourced from PubChem (CID 52600378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).