2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

C14H17NO4S — CID 118588645

IUPAC2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1cccc(SC)c1
InChIInChI=1S/C14H17NO4S/c1-10(2)13(16)18-8-7-15-14(17)19-11-5-4-6-12(9-11)20-3/h4-6,9H,1,7-8H2,2-3H3,(H,15,17)
InChIKeyPTBSBLXXLZLNPS-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.62
Rot. Bonds6

About 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate

2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 118588645) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID118588645
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1cccc(SC)c1
InChIInChI=1S/C14H17NO4S/c1-10(2)13(16)18-8-7-15-14(17)19-11-5-4-6-12(9-11)20-3/h4-6,9H,1,7-8H2,2-3H3,(H,15,17)
InChIKeyPTBSBLXXLZLNPS-UHFFFAOYSA-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

2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446955
2-[3-(3-methylphenyl)propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 130199618
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
iridium(3+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
CID 58914257
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate (CID 118588645) is 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1cccc(SC)c1.
What is the InChIKey of 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is PTBSBLXXLZLNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-10(2)13(16)18-8-7-15-14(17)19-11-5-4-6-12(9-11)20-3/h4-6,9H,1,7-8H2,2-3H3,(H,15,17).
What are the key properties of 2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-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-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118588645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).