tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate

C15H24ClN3O5S2 — CID 123687647

IUPACtert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCC(Cl)C(=S)C12COCCC1S(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C15H24ClN3O5S2/c1-9(16)11(25)15-8-23-7-6-10(15)26(21,22)19(5)12(18-15)17-13(20)24-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,18,20)
InChIKeyJDTGPDPHBQGQMT-UHFFFAOYSA-N
MW425.96 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate

tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate (PubChem CID 123687647) has the molecular formula C15H24ClN3O5S2 and a molecular weight of 425.96 g/mol. Its IUPAC name is tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
PubChem CID123687647
Molecular FormulaC15H24ClN3O5S2
Molecular Weight425.96 g/mol
Exact Mass425.08
IUPAC Nametert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
SMILESCC(Cl)C(=S)C12COCCC1S(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2
InChIInChI=1S/C15H24ClN3O5S2/c1-9(16)11(25)15-8-23-7-6-10(15)26(21,22)19(5)12(18-15)17-13(20)24-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,18,20)
InChIKeyJDTGPDPHBQGQMT-UHFFFAOYSA-N
XLogP1.67
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate (CID 123687647) is tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate is CC(Cl)C(=S)C12COCCC1S(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2.
What is the InChIKey of tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate?
The InChIKey is JDTGPDPHBQGQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O5S2/c1-9(16)11(25)15-8-23-7-6-10(15)26(21,22)19(5)12(18-15)17-13(20)24-14(2,3)4/h9-10H,6-8H2,1-5H3,(H,17,18,20).
What are the key properties of tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate?
tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate has a molecular weight of 425.96 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4a-(2-chloropropanethioyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-yl]carbamate is sourced from PubChem (CID 123687647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).