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

C12H15NO4S — CID 3040430

IUPACethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C12H15NO4S/c1-3-16-11(14)8-18-10-7-5-4-6-9(10)17-12(15)13-2/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyQIFVPJNHMSUEGM-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.06
Rot. Bonds5

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

ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate (PubChem CID 3040430) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate
PubChem CID3040430
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C12H15NO4S/c1-3-16-11(14)8-18-10-7-5-4-6-9(10)17-12(15)13-2/h4-7H,3,8H2,1-2H3,(H,13,15)
InChIKeyQIFVPJNHMSUEGM-UHFFFAOYSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Ethylthio)phenyl N-methylcarbamate
CID 167753
N-[2-(2-methoxyphenyl)sulfanylethyl]acetamide
CID 49865267
Acetic acid 2-(2-butoxy-ethylsulfanyl)-phenyl ester
CID 9903494
Carbamic acid, methyl-, p-(methylthio)phenyl ester
CID 77542
2-(Methylsulfanyl)phenyl methylcarbamate
CID 23273737
Acetic acid 2-(3-propoxy-propylsulfanyl)-phenyl ester
CID 10778330
[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate
CID 66593569
[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate
CID 66593662
[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate
CID 66593974
2-((2-Ethylbutyl)thio)phenyl methylcarbamate
CID 66594038
N-Me-4-Me sulfonylphenylcarbamate
CID 12771050
Acetonitrile, ((2-(((methylamino)carbonyl)oxy)phenyl)thio)-
CID 40267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate (CID 3040430) is ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate is CCOC(=O)CSc1ccccc1OC(=O)NC.
What is the InChIKey of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate?
The InChIKey is QIFVPJNHMSUEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-16-11(14)8-18-10-7-5-4-6-9(10)17-12(15)13-2/h4-7H,3,8H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate?
ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylacetate has a molecular weight of 269.32 g/mol, XLogP of 2.06, 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]sulfanylacetate is sourced from PubChem (CID 3040430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).