ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate

C16H22O3S — CID 70464009

IUPACethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(O)C1CC1(C)C
InChIInChI=1S/C16H22O3S/c1-4-19-15(18)14(13(17)12-10-16(12,2)3)20-11-8-6-5-7-9-11/h5-9,12-14,17H,4,10H2,1-3H3
InChIKeySQANERFUMSGDAB-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.12
Rot. Bonds6

About ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate

ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate (PubChem CID 70464009) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate
PubChem CID70464009
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nameethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCCOC(=O)C(Sc1ccccc1)C(O)C1CC1(C)C
InChIInChI=1S/C16H22O3S/c1-4-19-15(18)14(13(17)12-10-16(12,2)3)20-11-8-6-5-7-9-11/h5-9,12-14,17H,4,10H2,1-3H3
InChIKeySQANERFUMSGDAB-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate?
The IUPAC name of ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate (CID 70464009) is ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate is CCOC(=O)C(Sc1ccccc1)C(O)C1CC1(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate?
The InChIKey is SQANERFUMSGDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-4-19-15(18)14(13(17)12-10-16(12,2)3)20-11-8-6-5-7-9-11/h5-9,12-14,17H,4,10H2,1-3H3.
What are the key properties of ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate?
ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate has a molecular weight of 294.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylcyclopropyl)-3-hydroxy-2-phenylsulfanylpropanoate is sourced from PubChem (CID 70464009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).