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

C10H12Cl3NO4S3 — CID 57162088

IUPAC1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCSC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4S3/c1-4(18-8(16)17-3-10(11,12)13)5-6(15)14-7(5)21-9(19)20-2/h4-5,7H,3H2,1-2H3,(H,14,15)/t4?,5-,7+/m0/s1
InChIKeyCZKZGQBOVVEQRW-ACFLWUFDSA-N
MW412.77 g/mol
LogP3.35
Rot. Bonds4

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

1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (PubChem CID 57162088) has the molecular formula C10H12Cl3NO4S3 and a molecular weight of 412.77 g/mol. Its IUPAC name is 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
PubChem CID57162088
Molecular FormulaC10H12Cl3NO4S3
Molecular Weight412.77 g/mol
Exact Mass410.90
IUPAC Name1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
SMILESCSC(=S)S[C@H]1NC(=O)[C@@H]1C(C)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C10H12Cl3NO4S3/c1-4(18-8(16)17-3-10(11,12)13)5-6(15)14-7(5)21-9(19)20-2/h4-5,7H,3H2,1-2H3,(H,14,15)/t4?,5-,7+/m0/s1
InChIKeyCZKZGQBOVVEQRW-ACFLWUFDSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 53.35
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 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The IUPAC name of 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate (CID 57162088) is 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The canonical SMILES for 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is CSC(=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-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
The InChIKey is CZKZGQBOVVEQRW-ACFLWUFDSA-N. The full InChI is InChI=1S/C10H12Cl3NO4S3/c1-4(18-8(16)17-3-10(11,12)13)5-6(15)14-7(5)21-9(19)20-2/h4-5,7H,3H2,1-2H3,(H,14,15)/t4?,5-,7+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate?
1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate has a molecular weight of 412.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-methylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 57162088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).