tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate

C18H27NO4S — CID 154077112

IUPACtert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC(C)(C)C)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C18H27NO4S/c1-5-8-14-11-15(17(20)23-18(2,3)4)13-16(12-14)19-9-6-7-10-24(19,21)22/h11-13H,5-10H2,1-4H3
InChIKeySLACGOYEEOYLAS-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate

tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate (PubChem CID 154077112) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
PubChem CID154077112
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nametert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC(C)(C)C)cc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C18H27NO4S/c1-5-8-14-11-15(17(20)23-18(2,3)4)13-16(12-14)19-9-6-7-10-24(19,21)22/h11-13H,5-10H2,1-4H3
InChIKeySLACGOYEEOYLAS-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate?
The IUPAC name of tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate (CID 154077112) is tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate.
What is the SMILES notation for tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate?
The canonical SMILES for tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate is CCCc1cc(C(=O)OC(C)(C)C)cc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate?
The InChIKey is SLACGOYEEOYLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-5-8-14-11-15(17(20)23-18(2,3)4)13-16(12-14)19-9-6-7-10-24(19,21)22/h11-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate?
tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate has a molecular weight of 353.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-dioxothiazinan-2-yl)-5-propylbenzoate is sourced from PubChem (CID 154077112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).