methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate

C16H22O2S — CID 167093236

IUPACmethyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1(CCSc1ccccc1)C(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)16(11-14(16)15(17)18-3)9-10-19-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyZEMHMPFGFRRKPY-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.00
Rot. Bonds6

About methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate

methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate (PubChem CID 167093236) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate
PubChem CID167093236
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1(CCSc1ccccc1)C(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)16(11-14(16)15(17)18-3)9-10-19-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyZEMHMPFGFRRKPY-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate (CID 167093236) is methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate is COC(=O)C1CC1(CCSc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate?
The InChIKey is ZEMHMPFGFRRKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(2)16(11-14(16)15(17)18-3)9-10-19-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate?
methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate has a molecular weight of 278.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylsulfanylethyl)-2-propan-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 167093236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).