thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate

C16H17Cl3O4S2Si — CID 158774051

IUPACthiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESC=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/C9H10O2S.C7H7Cl3O2SSi/c1-2-3-9(10)11-6-8-4-5-12-7-8;8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2,4-5,7H,1,3,6H2;1-2,4H,3,5H2
InChIKeyIQGCLUHRQUGDCV-UHFFFAOYSA-N
MW471.89 g/mol
LogP5.81
Rot. Bonds8

About thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate

thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate (PubChem CID 158774051) has the molecular formula C16H17Cl3O4S2Si and a molecular weight of 471.89 g/mol. Its IUPAC name is thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate.

Molecular Properties

Compound Namethiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
PubChem CID158774051
Molecular FormulaC16H17Cl3O4S2Si
Molecular Weight471.89 g/mol
Exact Mass469.94
IUPAC Namethiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESC=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/C9H10O2S.C7H7Cl3O2SSi/c1-2-3-9(10)11-6-8-4-5-12-7-8;8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2,4-5,7H,1,3,6H2;1-2,4H,3,5H2
InChIKeyIQGCLUHRQUGDCV-UHFFFAOYSA-N
XLogP5.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.89
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The IUPAC name of thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate (CID 158774051) is thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate.
What is the SMILES notation for thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The canonical SMILES for thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate is C=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The InChIKey is IQGCLUHRQUGDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C7H7Cl3O2SSi/c1-2-3-9(10)11-6-8-4-5-12-7-8;8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2,4-5,7H,1,3,6H2;1-2,4H,3,5H2.
What are the key properties of thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate has a molecular weight of 471.89 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate is sourced from PubChem (CID 158774051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).