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

C13H17Cl3N2O5S3 — CID 88634989

IUPAC1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCNC(=O)CCSC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O5S3/c1-6(23-11(21)22-5-13(14,15)16)8-9(20)18-10(8)26-12(24)25-4-3-7(19)17-2/h6,8,10H,3-5H2,1-2H3,(H,17,19)(H,18,20)/t6?,8-,10+/m0/s1
InChIKeyLALYQRIMZPDMGE-YVWIDPTOSA-N
MW483.85 g/mol
LogP2.86
Rot. Bonds7

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

1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 88634989) has the molecular formula C13H17Cl3N2O5S3 and a molecular weight of 483.85 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID88634989
Molecular FormulaC13H17Cl3N2O5S3
Molecular Weight483.85 g/mol
Exact Mass481.94
IUPAC Name1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCNC(=O)CCSC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N2O5S3/c1-6(23-11(21)22-5-13(14,15)16)8-9(20)18-10(8)26-12(24)25-4-3-7(19)17-2/h6,8,10H,3-5H2,1-2H3,(H,17,19)(H,18,20)/t6?,8-,10+/m0/s1
InChIKeyLALYQRIMZPDMGE-YVWIDPTOSA-N
XLogP2.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 52.86
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-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 88634989) is 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CNC(=O)CCSC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is LALYQRIMZPDMGE-YVWIDPTOSA-N. The full InChI is InChI=1S/C13H17Cl3N2O5S3/c1-6(23-11(21)22-5-13(14,15)16)8-9(20)18-10(8)26-12(24)25-4-3-7(19)17-2/h6,8,10H,3-5H2,1-2H3,(H,17,19)(H,18,20)/t6?,8-,10+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 483.85 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[3-(methylamino)-3-oxopropyl]sulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 88634989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).