[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate

C8H16O2S — CID 166843002

IUPAC[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate
SMILESC=CC(=O)OCS(C)(C)CC
InChIInChI=1S/C8H16O2S/c1-5-8(9)10-7-11(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyNXZGSFIDNORVRJ-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.76
Rot. Bonds4

About [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate

[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate (PubChem CID 166843002) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate
PubChem CID166843002
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate
SMILESC=CC(=O)OCS(C)(C)CC
InChIInChI=1S/C8H16O2S/c1-5-8(9)10-7-11(3,4)6-2/h5H,1,6-7H2,2-4H3
InChIKeyNXZGSFIDNORVRJ-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
sodium;hydride;prop-2-enoyloxymethanesulfonic acid
CID 173366392
methylaminooxysulfonylmethyl prop-2-enoate
CID 175005633
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
2-(triethyl-λ4-sulfanyl)ethyl prop-2-enoate
CID 87905906
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535
ethene;ethyl prop-2-enoate;urea
CID 22098038
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677

Frequently Asked Questions

What is the IUPAC name of [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate?
The IUPAC name of [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate (CID 166843002) is [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate.
What is the SMILES notation for [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate?
The canonical SMILES for [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate is C=CC(=O)OCS(C)(C)CC.
What is the InChIKey of [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate?
The InChIKey is NXZGSFIDNORVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-8(9)10-7-11(3,4)6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate?
[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate has a molecular weight of 176.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate is sourced from PubChem (CID 166843002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).