ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate

C18H27NO2S — CID 177337329

IUPACethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C18H27NO2S/c1-4-21-18(20)13-22-17-5-7-19(8-6-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,4-8,12-13H2,1-3H3
InChIKeyDHBHTNMYXXIING-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate

ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate (PubChem CID 177337329) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
PubChem CID177337329
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Nameethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSC1CCN(Cc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C18H27NO2S/c1-4-21-18(20)13-22-17-5-7-19(8-6-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,4-8,12-13H2,1-3H3
InChIKeyDHBHTNMYXXIING-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate (CID 177337329) is ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate is CCOC(=O)CSC1CCN(Cc2cc(C)cc(C)c2)CC1.
What is the InChIKey of ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate?
The InChIKey is DHBHTNMYXXIING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-21-18(20)13-22-17-5-7-19(8-6-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,4-8,12-13H2,1-3H3.
What are the key properties of ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate?
ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate has a molecular weight of 321.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate is sourced from PubChem (CID 177337329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).