1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

C11H14Cl3NO4S3 — CID 88659217

IUPAC1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)S[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8-/m1/s1
InChIKeyBYNCJUAQLFUBLA-KYVYOHOSSA-N
MW426.80 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate

1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88659217) has the molecular formula C11H14Cl3NO4S3 and a molecular weight of 426.80 g/mol. Its IUPAC name is 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88659217
Molecular FormulaC11H14Cl3NO4S3
Molecular Weight426.80 g/mol
Exact Mass424.92
IUPAC Name1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCCSC(=S)S[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8-/m1/s1
InChIKeyBYNCJUAQLFUBLA-KYVYOHOSSA-N
XLogP3.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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'}

Analyze 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl)ethyl 2,2,2-trichloroethyl carbonate
CID 13120868
O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 57260762
[ethyl-[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfonio]methanedithioate
CID 172827681
[4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] acetate
CID 13491540
3-(1-diphenylsilyloxy-2,2-dimethylpropyl)-4-ethylsulfanylcarbothioylsulfanylazetidin-2-one
CID 173409974
1-[1-[tert-butyl(methyl)silyl]-2-ethylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 172727404
O-methyl [(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 88690615
O-[(2R,3R)-4-oxo-3-[2-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl] ethylsulfanylmethanethioate
CID 88690644
ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
CID 139632216
(5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70471326
methyl (5R,6S)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22824549
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90475985

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88659217) is 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CCSC(=S)S[C@H]1NC(=O)[C@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is BYNCJUAQLFUBLA-KYVYOHOSSA-N. The full InChI is InChI=1S/C11H14Cl3NO4S3/c1-3-21-10(20)22-8-6(7(16)15-8)5(2)19-9(17)18-4-11(12,13)14/h5-6,8H,3-4H2,1-2H3,(H,15,16)/t5?,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3R)-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, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88659217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).