ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate

C13H17NO4S — CID 3040431

IUPACethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccccc1OC(=O)NC
InChIInChI=1S/C13H17NO4S/c1-4-17-12(15)9(2)19-11-8-6-5-7-10(11)18-13(16)14-3/h5-9H,4H2,1-3H3,(H,14,16)
InChIKeyMRKIFVVLDPSDPA-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate

ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate (PubChem CID 3040431) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
PubChem CID3040431
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Nameethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1ccccc1OC(=O)NC
InChIInChI=1S/C13H17NO4S/c1-4-17-12(15)9(2)19-11-8-6-5-7-10(11)18-13(16)14-3/h5-9H,4H2,1-3H3,(H,14,16)
InChIKeyMRKIFVVLDPSDPA-UHFFFAOYSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate (CID 3040431) is ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate is CCOC(=O)C(C)Sc1ccccc1OC(=O)NC.
What is the InChIKey of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate?
The InChIKey is MRKIFVVLDPSDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-4-17-12(15)9(2)19-11-8-6-5-7-10(11)18-13(16)14-3/h5-9H,4H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate?
ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate has a molecular weight of 283.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 3040431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).