S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate

C13H18N2O3S — CID 10684306

IUPACS-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@H]2C(=O)N3CCC[C@@]3(C)C(=O)N2C1
InChIInChI=1S/C13H18N2O3S/c1-8(16)19-9-6-10-11(17)15-5-3-4-13(15,2)12(18)14(10)7-9/h9-10H,3-7H2,1-2H3/t9-,10-,13-/m0/s1
InChIKeyJLMXFUZEICWNEW-KWBADKCTSA-N
MW282.36 g/mol
LogP0.63
Rot. Bonds1

About S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate

S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate (PubChem CID 10684306) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate
PubChem CID10684306
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameS-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@H]2C(=O)N3CCC[C@@]3(C)C(=O)N2C1
InChIInChI=1S/C13H18N2O3S/c1-8(16)19-9-6-10-11(17)15-5-3-4-13(15,2)12(18)14(10)7-9/h9-10H,3-7H2,1-2H3/t9-,10-,13-/m0/s1
InChIKeyJLMXFUZEICWNEW-KWBADKCTSA-N
XLogP0.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate?
The IUPAC name of S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate (CID 10684306) is S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate?
The canonical SMILES for S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate is CC(=O)S[C@H]1C[C@H]2C(=O)N3CCC[C@@]3(C)C(=O)N2C1.
What is the InChIKey of S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate?
The InChIKey is JLMXFUZEICWNEW-KWBADKCTSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(16)19-9-6-10-11(17)15-5-3-4-13(15,2)12(18)14(10)7-9/h9-10H,3-7H2,1-2H3/t9-,10-,13-/m0/s1.
What are the key properties of S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate?
S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate has a molecular weight of 282.36 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5S,9S)-9-methyl-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl] ethanethioate is sourced from PubChem (CID 10684306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).