tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate

C10H19NO5S — CID 19980857

IUPACtert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC(O)C1
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyQSZMARFNYYIRFU-UHFFFAOYSA-N
MW265.33 g/mol
LogP0.01
Rot. Bonds

About tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate

tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 19980857) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID19980857
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Nametert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)CC(O)C1
InChIInChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(12)6-11/h8,12H,4-7H2,1-3H3
InChIKeyQSZMARFNYYIRFU-UHFFFAOYSA-N
XLogP0.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 19980857) is tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)CC(O)C1.
What is the InChIKey of tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is QSZMARFNYYIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-10(2,3)16-9(13)11-4-5-17(14,15)7-8(12)6-11/h8,12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate?
tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 19980857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).