2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate

C14H15ClO2S — CID 11369581

IUPAC2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate
SMILESO=C(OCCCl)[C@H](c1ccsc1)C1C=CCC=C1
InChIInChI=1S/C14H15ClO2S/c15-7-8-17-14(16)13(12-6-9-18-10-12)11-4-2-1-3-5-11/h2-6,9-11,13H,1,7-8H2/t13-/m0/s1
InChIKeyHLUKFUWKXQAOCV-ZDUSSCGKSA-N
MW282.79 g/mol
LogP3.75
Rot. Bonds5

About 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate

2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate (PubChem CID 11369581) has the molecular formula C14H15ClO2S and a molecular weight of 282.79 g/mol. Its IUPAC name is 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate.

Molecular Properties

Compound Name2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate
PubChem CID11369581
Molecular FormulaC14H15ClO2S
Molecular Weight282.79 g/mol
Exact Mass282.05
IUPAC Name2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate
SMILESO=C(OCCCl)[C@H](c1ccsc1)C1C=CCC=C1
InChIInChI=1S/C14H15ClO2S/c15-7-8-17-14(16)13(12-6-9-18-10-12)11-4-2-1-3-5-11/h2-6,9-11,13H,1,7-8H2/t13-/m0/s1
InChIKeyHLUKFUWKXQAOCV-ZDUSSCGKSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate?
The IUPAC name of 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate (CID 11369581) is 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate.
What is the SMILES notation for 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate?
The canonical SMILES for 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate is O=C(OCCCl)[C@H](c1ccsc1)C1C=CCC=C1.
What is the InChIKey of 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate?
The InChIKey is HLUKFUWKXQAOCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClO2S/c15-7-8-17-14(16)13(12-6-9-18-10-12)11-4-2-1-3-5-11/h2-6,9-11,13H,1,7-8H2/t13-/m0/s1.
What are the key properties of 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate?
2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate has a molecular weight of 282.79 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (2S)-2-cyclohexa-2,5-dien-1-yl-2-thiophen-3-ylacetate is sourced from PubChem (CID 11369581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).