2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C11H14Cl3NO4S3 — CID 22821321

IUPAC2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)S[C@H]1NC(=O)[C@@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-2-21-10(20)22-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8+/m0/s1
InChIKeyUDFBFWFWSGZLOS-POYBYMJQSA-N
MW426.80 g/mol
LogP3.74
Rot. Bonds6

About 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 22821321) has the molecular formula C11H14Cl3NO4S3 and a molecular weight of 426.80 g/mol. Its IUPAC name is 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID22821321
Molecular FormulaC11H14Cl3NO4S3
Molecular Weight426.80 g/mol
Exact Mass424.92
IUPAC Name2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)S[C@H]1NC(=O)[C@@H]1CCOC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-2-21-10(20)22-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8+/m0/s1
InChIKeyUDFBFWFWSGZLOS-POYBYMJQSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.80
LogP ≤ 53.74
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 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 22821321) is 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CCSC(=S)S[C@H]1NC(=O)[C@@H]1CCOC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is UDFBFWFWSGZLOS-POYBYMJQSA-N. The full InChI is InChI=1S/C11H14Cl3NO4S3/c1-2-21-10(20)22-8-6(7(16)15-8)3-4-18-9(17)19-5-11(12,13)14/h6,8H,2-5H2,1H3,(H,15,16)/t6-,8+/m0/s1.
What are the key properties of 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 426.80 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 22821321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).