2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C12H13Cl4NO5S2 — CID 12878645

IUPAC2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)S[C@]1(Cl)C(=O)N2[C@@H](C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S[C@@H]21
InChIInChI=1S/C12H13Cl4NO5S2/c1-10(2)5(6(18)22-4-11(13,14)15)17-7(19)12(16,8(17)23-10)24-9(20)21-3/h5,8H,4H2,1-3H3/t5-,8+,12+/m0/s1
InChIKeyCHHAMLQSMPVLFR-PTOCZWBJSA-N
MW457.18 g/mol
LogP3.40
Rot. Bonds3

About 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12878645) has the molecular formula C12H13Cl4NO5S2 and a molecular weight of 457.18 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12878645
Molecular FormulaC12H13Cl4NO5S2
Molecular Weight457.18 g/mol
Exact Mass454.90
IUPAC Name2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)S[C@]1(Cl)C(=O)N2[C@@H](C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S[C@@H]21
InChIInChI=1S/C12H13Cl4NO5S2/c1-10(2)5(6(18)22-4-11(13,14)15)17-7(19)12(16,8(17)23-10)24-9(20)21-3/h5,8H,4H2,1-3H3/t5-,8+,12+/m0/s1
InChIKeyCHHAMLQSMPVLFR-PTOCZWBJSA-N
XLogP3.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12878645) is 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)S[C@]1(Cl)C(=O)N2[C@@H](C(=O)OCC(Cl)(Cl)Cl)C(C)(C)S[C@@H]21.
What is the InChIKey of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CHHAMLQSMPVLFR-PTOCZWBJSA-N. The full InChI is InChI=1S/C12H13Cl4NO5S2/c1-10(2)5(6(18)22-4-11(13,14)15)17-7(19)12(16,8(17)23-10)24-9(20)21-3/h5,8H,4H2,1-3H3/t5-,8+,12+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 457.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-6-methoxycarbonylsulfanyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12878645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).