ethyl 2-[3-(benzylamino)thietan-3-yl]acetate

C14H19NO2S — CID 90202528

IUPACethyl 2-[3-(benzylamino)thietan-3-yl]acetate
SMILESCCOC(=O)CC1(NCc2ccccc2)CSC1
InChIInChI=1S/C14H19NO2S/c1-2-17-13(16)8-14(10-18-11-14)15-9-12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
InChIKeyHZRSNEVHRGGBSL-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.21
Rot. Bonds6

About ethyl 2-[3-(benzylamino)thietan-3-yl]acetate

ethyl 2-[3-(benzylamino)thietan-3-yl]acetate (PubChem CID 90202528) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 2-[3-(benzylamino)thietan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(benzylamino)thietan-3-yl]acetate
PubChem CID90202528
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-[3-(benzylamino)thietan-3-yl]acetate
SMILESCCOC(=O)CC1(NCc2ccccc2)CSC1
InChIInChI=1S/C14H19NO2S/c1-2-17-13(16)8-14(10-18-11-14)15-9-12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
InChIKeyHZRSNEVHRGGBSL-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(benzylamino)thietan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-(benzylamino)thietan-3-yl]acetate (CID 90202528) is ethyl 2-[3-(benzylamino)thietan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(benzylamino)thietan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-(benzylamino)thietan-3-yl]acetate is CCOC(=O)CC1(NCc2ccccc2)CSC1.
What is the InChIKey of ethyl 2-[3-(benzylamino)thietan-3-yl]acetate?
The InChIKey is HZRSNEVHRGGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-13(16)8-14(10-18-11-14)15-9-12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3.
What are the key properties of ethyl 2-[3-(benzylamino)thietan-3-yl]acetate?
ethyl 2-[3-(benzylamino)thietan-3-yl]acetate has a molecular weight of 265.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzylamino)thietan-3-yl]acetate is sourced from PubChem (CID 90202528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).