thiophen-3-ylmethyl 2-trichlorosilylacetate

C14H14Cl6O4S2Si2 — CID 159750990

IUPACthiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESO=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/2C7H7Cl3O2SSi/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2*1-2,4H,3,5H2
InChIKeyNDQMHTKXUTXOKS-UHFFFAOYSA-N
MW579.29 g/mol
LogP6.89
Rot. Bonds8

About thiophen-3-ylmethyl 2-trichlorosilylacetate

thiophen-3-ylmethyl 2-trichlorosilylacetate (PubChem CID 159750990) has the molecular formula C14H14Cl6O4S2Si2 and a molecular weight of 579.29 g/mol. Its IUPAC name is thiophen-3-ylmethyl 2-trichlorosilylacetate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 2-trichlorosilylacetate
PubChem CID159750990
Molecular FormulaC14H14Cl6O4S2Si2
Molecular Weight579.29 g/mol
Exact Mass575.80
IUPAC Namethiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESO=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/2C7H7Cl3O2SSi/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2*1-2,4H,3,5H2
InChIKeyNDQMHTKXUTXOKS-UHFFFAOYSA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.29
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 21024527
Bis(thiophen-3-ylmethyl) propanedioate
CID 59476021
Methane;thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 158645029
Thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 158774051
Methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)
CID 161470579
Methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 161484871

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 2-trichlorosilylacetate?
The IUPAC name of thiophen-3-ylmethyl 2-trichlorosilylacetate (CID 159750990) is thiophen-3-ylmethyl 2-trichlorosilylacetate.
What is the SMILES notation for thiophen-3-ylmethyl 2-trichlorosilylacetate?
The canonical SMILES for thiophen-3-ylmethyl 2-trichlorosilylacetate is O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 2-trichlorosilylacetate?
The InChIKey is NDQMHTKXUTXOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7Cl3O2SSi/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6/h2*1-2,4H,3,5H2.
What are the key properties of thiophen-3-ylmethyl 2-trichlorosilylacetate?
thiophen-3-ylmethyl 2-trichlorosilylacetate has a molecular weight of 579.29 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 2-trichlorosilylacetate is sourced from PubChem (CID 159750990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).