methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H20O2S — CID 116842856

IUPACmethyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCSc1ccc(C2(C(=O)OC)CC2(C)C)cc1
InChIInChI=1S/C15H20O2S/c1-5-18-12-8-6-11(7-9-12)15(13(16)17-4)10-14(15,2)3/h6-9H,5,10H2,1-4H3
InChIKeyHLTWDQJJRJWERY-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.64
Rot. Bonds4

About methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate

methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 116842856) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID116842856
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namemethyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCSc1ccc(C2(C(=O)OC)CC2(C)C)cc1
InChIInChI=1S/C15H20O2S/c1-5-18-12-8-6-11(7-9-12)15(13(16)17-4)10-14(15,2)3/h6-9H,5,10H2,1-4H3
InChIKeyHLTWDQJJRJWERY-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 116842856) is methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate is CCSc1ccc(C2(C(=O)OC)CC2(C)C)cc1.
What is the InChIKey of methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HLTWDQJJRJWERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-5-18-12-8-6-11(7-9-12)15(13(16)17-4)10-14(15,2)3/h6-9H,5,10H2,1-4H3.
What are the key properties of methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 264.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylsulfanylphenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 116842856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).