[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate

C13H22O5S — CID 123717356

IUPAC[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
SMILESC=COCC(CC)(COC(C)=O)COC(=O)CCS
InChIInChI=1S/C13H22O5S/c1-4-13(8-16-5-2,9-17-11(3)14)10-18-12(15)6-7-19/h5,19H,2,4,6-10H2,1,3H3
InChIKeyNGTFBGWFDOVDOV-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.97
Rot. Bonds10

About [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate

[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate (PubChem CID 123717356) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
PubChem CID123717356
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
SMILESC=COCC(CC)(COC(C)=O)COC(=O)CCS
InChIInChI=1S/C13H22O5S/c1-4-13(8-16-5-2,9-17-11(3)14)10-18-12(15)6-7-19/h5,19H,2,4,6-10H2,1,3H3
InChIKeyNGTFBGWFDOVDOV-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate
CID 118214442
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[2-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
dec-1-ene;[2-(hydroxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 71301110
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate (CID 123717356) is [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate is C=COCC(CC)(COC(C)=O)COC(=O)CCS.
What is the InChIKey of [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate?
The InChIKey is NGTFBGWFDOVDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-4-13(8-16-5-2,9-17-11(3)14)10-18-12(15)6-7-19/h5,19H,2,4,6-10H2,1,3H3.
What are the key properties of [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate?
[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate has a molecular weight of 290.38 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate is sourced from PubChem (CID 123717356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).