ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate

C13H22O2S — CID 58287574

IUPACethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(SC2CCCCC2)CCC1
InChIInChI=1S/C13H22O2S/c1-2-15-12(14)13(9-6-10-13)16-11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyQQUZVJPNJRKNPW-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.54
Rot. Bonds4

About ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate

ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate (PubChem CID 58287574) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate
PubChem CID58287574
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Nameethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(SC2CCCCC2)CCC1
InChIInChI=1S/C13H22O2S/c1-2-15-12(14)13(9-6-10-13)16-11-7-4-3-5-8-11/h11H,2-10H2,1H3
InChIKeyQQUZVJPNJRKNPW-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate (CID 58287574) is ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate is CCOC(=O)C1(SC2CCCCC2)CCC1.
What is the InChIKey of ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate?
The InChIKey is QQUZVJPNJRKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-2-15-12(14)13(9-6-10-13)16-11-7-4-3-5-8-11/h11H,2-10H2,1H3.
What are the key properties of ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate?
ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate has a molecular weight of 242.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexylsulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 58287574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).