methyl (3S)-1,1-dioxothiazetidine-3-carboxylate

C4H7NO4S — CID 124705940

IUPACmethyl (3S)-1,1-dioxothiazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1CS(=O)(=O)N1
InChIInChI=1S/C4H7NO4S/c1-9-4(6)3-2-10(7,8)5-3/h3,5H,2H2,1H3/t3-/m1/s1
InChIKeyMBYZHIKXDPJMMU-GSVOUGTGSA-N
MW165.17 g/mol
LogP-1.54
Rot. Bonds1

About methyl (3S)-1,1-dioxothiazetidine-3-carboxylate

methyl (3S)-1,1-dioxothiazetidine-3-carboxylate (PubChem CID 124705940) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is methyl (3S)-1,1-dioxothiazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1,1-dioxothiazetidine-3-carboxylate
PubChem CID124705940
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Namemethyl (3S)-1,1-dioxothiazetidine-3-carboxylate
SMILESCOC(=O)[C@H]1CS(=O)(=O)N1
InChIInChI=1S/C4H7NO4S/c1-9-4(6)3-2-10(7,8)5-3/h3,5H,2H2,1H3/t3-/m1/s1
InChIKeyMBYZHIKXDPJMMU-GSVOUGTGSA-N
XLogP-1.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1,1-dioxothiazetidine-3-carboxylate?
The IUPAC name of methyl (3S)-1,1-dioxothiazetidine-3-carboxylate (CID 124705940) is methyl (3S)-1,1-dioxothiazetidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1,1-dioxothiazetidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1,1-dioxothiazetidine-3-carboxylate is COC(=O)[C@H]1CS(=O)(=O)N1.
What is the InChIKey of methyl (3S)-1,1-dioxothiazetidine-3-carboxylate?
The InChIKey is MBYZHIKXDPJMMU-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-9-4(6)3-2-10(7,8)5-3/h3,5H,2H2,1H3/t3-/m1/s1.
What are the key properties of methyl (3S)-1,1-dioxothiazetidine-3-carboxylate?
methyl (3S)-1,1-dioxothiazetidine-3-carboxylate has a molecular weight of 165.17 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1,1-dioxothiazetidine-3-carboxylate is sourced from PubChem (CID 124705940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).