2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C16H31NO5S — CID 155445341

IUPAC2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)CC
InChIInChI=1S/C16H31NO5S/c1-6-23(4,5)13-7-9-20-11-12-22-16(19)17-8-10-21-15(18)14(2)3/h2,6-13H2,1,3-5H3,(H,17,19)
InChIKeyOCSAROHHEJYMFY-UHFFFAOYSA-N
MW349.49 g/mol
LogP2.32
Rot. Bonds12

About 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 155445341) has the molecular formula C16H31NO5S and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID155445341
Molecular FormulaC16H31NO5S
Molecular Weight349.49 g/mol
Exact Mass349.19
IUPAC Name2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)CC
InChIInChI=1S/C16H31NO5S/c1-6-23(4,5)13-7-9-20-11-12-22-16(19)17-8-10-21-15(18)14(2)3/h2,6-13H2,1,3-5H3,(H,17,19)
InChIKeyOCSAROHHEJYMFY-UHFFFAOYSA-N
XLogP2.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.32
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-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
2-[2-(3-triethoxysilylpropoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 152545568
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 155445341) is 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)CC.
What is the InChIKey of 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is OCSAROHHEJYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5S/c1-6-23(4,5)13-7-9-20-11-12-22-16(19)17-8-10-21-15(18)14(2)3/h2,6-13H2,1,3-5H3,(H,17,19).
What are the key properties of 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 349.49 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155445341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).