O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate

C10H12Cl3NO5S2 — CID 88690615

IUPACO-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
SMILESCOC(=S)S[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO5S2/c1-17-9(20)21-7-5(6(15)14-7)2-3-18-8(16)19-4-10(11,12)13/h5,7H,2-4H2,1H3,(H,14,15)/t5-,7-/m1/s1
InChIKeyCVYNAGBBALXXLS-IYSWYEEDSA-N
MW396.70 g/mol
LogP2.64
Rot. Bonds5

About O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate

O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate (PubChem CID 88690615) has the molecular formula C10H12Cl3NO5S2 and a molecular weight of 396.70 g/mol. Its IUPAC name is O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
PubChem CID88690615
Molecular FormulaC10H12Cl3NO5S2
Molecular Weight396.70 g/mol
Exact Mass394.92
IUPAC NameO-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
SMILESCOC(=S)S[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO5S2/c1-17-9(20)21-7-5(6(15)14-7)2-3-18-8(16)19-4-10(11,12)13/h5,7H,2-4H2,1H3,(H,14,15)/t5-,7-/m1/s1
InChIKeyCVYNAGBBALXXLS-IYSWYEEDSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The IUPAC name of O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate (CID 88690615) is O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate is COC(=S)S[C@H]1NC(=O)[C@H]1CCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
The InChIKey is CVYNAGBBALXXLS-IYSWYEEDSA-N. The full InChI is InChI=1S/C10H12Cl3NO5S2/c1-17-9(20)21-7-5(6(15)14-7)2-3-18-8(16)19-4-10(11,12)13/h5,7H,2-4H2,1H3,(H,14,15)/t5-,7-/m1/s1.
What are the key properties of O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate?
O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate has a molecular weight of 396.70 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 88690615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).