iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C9H12INO5S — CID 11406148

IUPACiodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCI)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H12INO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyOLTVXWRKDHZFFR-RQJHMYQMSA-N
MW373.17 g/mol
LogP0.06
Rot. Bonds2

About iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11406148) has the molecular formula C9H12INO5S and a molecular weight of 373.17 g/mol. Its IUPAC name is iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameiodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11406148
Molecular FormulaC9H12INO5S
Molecular Weight373.17 g/mol
Exact Mass372.95
IUPAC Nameiodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)OCI)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C9H12INO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyOLTVXWRKDHZFFR-RQJHMYQMSA-N
XLogP0.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 9948373
CID 44275088
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CID 5316
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CID 6971136
CID 6971136
CID 44274973
CID 44274973
CID 3400406
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CID 90663387
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CID 9993886
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Frequently Asked Questions

What is the IUPAC name of iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11406148) is iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCI)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is OLTVXWRKDHZFFR-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12INO5S/c1-9(2)7(8(13)16-4-10)11-5(12)3-6(11)17(9,14)15/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 373.17 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11406148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).