ethyl 2-phenylsulfanylcyclohexene-1-carboxylate

C15H18O2S — CID 59488962

IUPACethyl 2-phenylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H18O2S/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyILMYYULBSJHYHR-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.17
Rot. Bonds4

About ethyl 2-phenylsulfanylcyclohexene-1-carboxylate

ethyl 2-phenylsulfanylcyclohexene-1-carboxylate (PubChem CID 59488962) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 2-phenylsulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylsulfanylcyclohexene-1-carboxylate
PubChem CID59488962
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Nameethyl 2-phenylsulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(Sc2ccccc2)CCCC1
InChIInChI=1S/C15H18O2S/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyILMYYULBSJHYHR-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-phenylsulfanylcyclohexene-1-carboxylate (CID 59488962) is ethyl 2-phenylsulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-phenylsulfanylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-phenylsulfanylcyclohexene-1-carboxylate is CCOC(=O)C1=C(Sc2ccccc2)CCCC1.
What is the InChIKey of ethyl 2-phenylsulfanylcyclohexene-1-carboxylate?
The InChIKey is ILMYYULBSJHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-17-15(16)13-10-6-7-11-14(13)18-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-phenylsulfanylcyclohexene-1-carboxylate?
ethyl 2-phenylsulfanylcyclohexene-1-carboxylate has a molecular weight of 262.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 59488962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).