tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

C13H18BrNO4S2 — CID 155654440

IUPACtert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO4S2/c1-13(2,3)19-12(16)15-6-7-21(17,18)10(8-15)9-4-5-11(14)20-9/h4-5,10H,6-8H2,1-3H3
InChIKeyNDLHITGKMFSVDP-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate

tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 155654440) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
PubChem CID155654440
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Nametert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO4S2/c1-13(2,3)19-12(16)15-6-7-21(17,18)10(8-15)9-4-5-11(14)20-9/h4-5,10H,6-8H2,1-3H3
InChIKeyNDLHITGKMFSVDP-UHFFFAOYSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 155654440) is tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccc(Br)s2)C1.
What is the InChIKey of tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
The InChIKey is NDLHITGKMFSVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-13(2,3)19-12(16)15-6-7-21(17,18)10(8-15)9-4-5-11(14)20-9/h4-5,10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate?
tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 396.33 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 155654440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).