[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate

C13H15ClO3S — CID 2346317

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeySRMYUMNKSONNFM-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.71
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 2346317) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID2346317
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2
InChIKeySRMYUMNKSONNFM-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 697556
[2-(3-Chlorophenyl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2357769
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 2426078
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2411598
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
CID 2424757
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2443640
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2346748
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2395774
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8506501
[2-(3,4-Difluorophenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 9115479
[2-(5-methylthiophen-2-yl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 24471745
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] 3-methylbenzoate
CID 2099823

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate (CID 2346317) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is SRMYUMNKSONNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c14-12-7-6-11(18-12)10(15)8-17-13(16)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 286.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 2346317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).