ethyl (2S)-2-chloropropanoate

C5H9ClO2 — CID 6993097

IUPACethyl (2S)-2-chloropropanoate
SMILESCCOC(=O)[C@H](C)Cl
InChIInChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyJEAVBVKAYUCPAQ-BYPYZUCNSA-N
MW136.58 g/mol
LogP1.18
Rot. Bonds2

About ethyl (2S)-2-chloropropanoate

ethyl (2S)-2-chloropropanoate (PubChem CID 6993097) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is ethyl (2S)-2-chloropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-chloropropanoate
PubChem CID6993097
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Nameethyl (2S)-2-chloropropanoate
SMILESCCOC(=O)[C@H](C)Cl
InChIInChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyJEAVBVKAYUCPAQ-BYPYZUCNSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-chloropropanoate?
The IUPAC name of ethyl (2S)-2-chloropropanoate (CID 6993097) is ethyl (2S)-2-chloropropanoate.
What is the SMILES notation for ethyl (2S)-2-chloropropanoate?
The canonical SMILES for ethyl (2S)-2-chloropropanoate is CCOC(=O)[C@H](C)Cl.
What is the InChIKey of ethyl (2S)-2-chloropropanoate?
The InChIKey is JEAVBVKAYUCPAQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of ethyl (2S)-2-chloropropanoate?
ethyl (2S)-2-chloropropanoate has a molecular weight of 136.58 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-chloropropanoate is sourced from PubChem (CID 6993097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).