2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate

C14H17NO4S — CID 167071309

IUPAC2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCNC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C14H17NO4S/c1-3-4-13(16)18-10-9-15-14(17)19-11-5-7-12(20-2)8-6-11/h3-8H,9-10H2,1-2H3,(H,15,17)/b4-3+
InChIKeyJZKGYSHNZUUXNJ-ONEGZZNKSA-N
MW295.36 g/mol
LogP2.62
Rot. Bonds6

About 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate

2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate (PubChem CID 167071309) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate
PubChem CID167071309
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCNC(=O)Oc1ccc(SC)cc1
InChIInChI=1S/C14H17NO4S/c1-3-4-13(16)18-10-9-15-14(17)19-11-5-7-12(20-2)8-6-11/h3-8H,9-10H2,1-2H3,(H,15,17)/b4-3+
InChIKeyJZKGYSHNZUUXNJ-ONEGZZNKSA-N
XLogP2.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Carbamic acid, methyl-, p-(methylthio)phenyl ester
CID 77542
Propanoic acid, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-, ethyl ester
CID 215724
Acetic acid, ((2-(((methylamino)carbonyl)oxy)phenyl)thio)-, ethyl ester
CID 3040430
Propanoic acid, 2-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-, ethyl ester
CID 3040431
(4-methylsulfanylphenyl) N-propylcarbamate
CID 303347
4-(Methylthio)phenyl ethylcarbamate
CID 76316534
[3-Fluoro-4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium
CID 171407104
[4-Fluoro-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-diphenylsulfanium
CID 171407126
[4-[2-(2-Methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
CID 171407146
Bis(4-fluorophenyl)-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfanium
CID 171407152
Ethyl 3-[(4-methoxyphenyl)disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013368
2,2,2-trifluoroethyl N-[2-(4-methoxyphenyl)sulfanylethyl]carbamate
CID 60254746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate?
The IUPAC name of 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate (CID 167071309) is 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate.
What is the SMILES notation for 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate?
The canonical SMILES for 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate is C/C=C/C(=O)OCCNC(=O)Oc1ccc(SC)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate?
The InChIKey is JZKGYSHNZUUXNJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-4-13(16)18-10-9-15-14(17)19-11-5-7-12(20-2)8-6-11/h3-8H,9-10H2,1-2H3,(H,15,17)/b4-3+.
What are the key properties of 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate?
2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate has a molecular weight of 295.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenoxy)carbonylamino]ethyl (E)-but-2-enoate is sourced from PubChem (CID 167071309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).