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

C11H14Cl3NO5S3 — CID 57304058

IUPAC1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO
InChIInChI=1S/C11H14Cl3NO5S3/c1-5(20-9(18)19-4-11(12,13)14)6-7(17)15-8(6)23-10(21)22-3-2-16/h5-6,8,16H,2-4H2,1H3,(H,15,17)/t5?,6-,8+/m0/s1
InChIKeyIRJGVAUBEJSWAH-KVWYPCGYSA-N
MW442.80 g/mol
LogP2.71
Rot. Bonds6

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

1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 57304058) has the molecular formula C11H14Cl3NO5S3 and a molecular weight of 442.80 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID57304058
Molecular FormulaC11H14Cl3NO5S3
Molecular Weight442.80 g/mol
Exact Mass440.91
IUPAC Name1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO
InChIInChI=1S/C11H14Cl3NO5S3/c1-5(20-9(18)19-4-11(12,13)14)6-7(17)15-8(6)23-10(21)22-3-2-16/h5-6,8,16H,2-4H2,1H3,(H,15,17)/t5?,6-,8+/m0/s1
InChIKeyIRJGVAUBEJSWAH-KVWYPCGYSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 57304058) is 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CC(OC(=O)OCC(Cl)(Cl)Cl)[C@H]1C(=O)N[C@@H]1SC(=S)SCCO.
What is the InChIKey of 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is IRJGVAUBEJSWAH-KVWYPCGYSA-N. The full InChI is InChI=1S/C11H14Cl3NO5S3/c1-5(20-9(18)19-4-11(12,13)14)6-7(17)15-8(6)23-10(21)22-3-2-16/h5-6,8,16H,2-4H2,1H3,(H,15,17)/t5?,6-,8+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 442.80 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(2-hydroxyethylsulfanylcarbothioylsulfanyl)-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 57304058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).