[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate

C5H8Cl2O3 — CID 124561868

IUPAC[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
SMILESC[C@H](Cl)OC(=O)O[C@@H](C)Cl
InChIInChI=1S/C5H8Cl2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3/t3-,4+
InChIKeyMZFKWPWFMYRWPP-ZXZARUISSA-N
MW187.02 g/mol
LogP2.31
Rot. Bonds2

About [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate

[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate (PubChem CID 124561868) has the molecular formula C5H8Cl2O3 and a molecular weight of 187.02 g/mol. Its IUPAC name is [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate.

Molecular Properties

Compound Name[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
PubChem CID124561868
Molecular FormulaC5H8Cl2O3
Molecular Weight187.02 g/mol
Exact Mass185.99
IUPAC Name[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
SMILESC[C@H](Cl)OC(=O)O[C@@H](C)Cl
InChIInChI=1S/C5H8Cl2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3/t3-,4+
InChIKeyMZFKWPWFMYRWPP-ZXZARUISSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloroethyl hexan-3-yl carbonate
CID 144755490
1-chloroethyl 2-chloroethyl carbonate
CID 87128668
1-chloroethyl 1-phenylethyl carbonate
CID 119090813
1-chloroethyl 2-hydroxypropanoate
CID 151805922
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
[(1R)-1-chloroethyl] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 129387102
1-chloroethyl [(E)-4-hydroxybut-2-enyl] carbonate
CID 87403622
2-acetamidoethyl 1-chloroethyl carbonate
CID 23019510
bis(1-chloro-2,2-dimethylpropyl) carbonate
CID 87652790
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
1-chloroethyl [(3R)-3-nitrooxybutyl] carbonate
CID 59614875

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate?
The IUPAC name of [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate (CID 124561868) is [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate.
What is the SMILES notation for [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate?
The canonical SMILES for [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate is C[C@H](Cl)OC(=O)O[C@@H](C)Cl.
What is the InChIKey of [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate?
The InChIKey is MZFKWPWFMYRWPP-ZXZARUISSA-N. The full InChI is InChI=1S/C5H8Cl2O3/c1-3(6)9-5(8)10-4(2)7/h3-4H,1-2H3/t3-,4+.
What are the key properties of [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate?
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate has a molecular weight of 187.02 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate is sourced from PubChem (CID 124561868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).