ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate

C13H15ClO2S — CID 58198544

IUPACethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H15ClO2S/c1-2-16-12(15)13(8-3-9-13)17-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyZKROJCVYMHOKLZ-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.92
Rot. Bonds4

About ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate

ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate (PubChem CID 58198544) has the molecular formula C13H15ClO2S and a molecular weight of 270.78 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate
PubChem CID58198544
Molecular FormulaC13H15ClO2S
Molecular Weight270.78 g/mol
Exact Mass270.05
IUPAC Nameethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(Sc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H15ClO2S/c1-2-16-12(15)13(8-3-9-13)17-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
InChIKeyZKROJCVYMHOKLZ-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate (CID 58198544) is ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate is CCOC(=O)C1(Sc2ccc(Cl)cc2)CCC1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is ZKROJCVYMHOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2S/c1-2-16-12(15)13(8-3-9-13)17-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate?
ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 270.78 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 58198544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).