methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)

C22H46Cl6O4S2Si2 — CID 161470579

IUPACmethane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)
SMILESC.C.C.C.C.C.C.C.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/2C7H7Cl3O2SSi.8CH4/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6;;;;;;;;/h2*1-2,4H,3,5H2;8*1H4
InChIKeyWDAHISHDCMDKPD-UHFFFAOYSA-N
MW707.63 g/mol
LogP11.98
Rot. Bonds8

About methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)

methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate) (PubChem CID 161470579) has the molecular formula C22H46Cl6O4S2Si2 and a molecular weight of 707.63 g/mol. Its IUPAC name is methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate).

Molecular Properties

Compound Namemethane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)
PubChem CID161470579
Molecular FormulaC22H46Cl6O4S2Si2
Molecular Weight707.63 g/mol
Exact Mass704.05
IUPAC Namemethane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)
SMILESC.C.C.C.C.C.C.C.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/2C7H7Cl3O2SSi.8CH4/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6;;;;;;;;/h2*1-2,4H,3,5H2;8*1H4
InChIKeyWDAHISHDCMDKPD-UHFFFAOYSA-N
XLogP11.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.63
LogP ≤ 511.98
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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Frequently Asked Questions

What is the IUPAC name of methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)?
The IUPAC name of methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate) (CID 161470579) is methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate).
What is the SMILES notation for methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)?
The canonical SMILES for methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate) is C.C.C.C.C.C.C.C.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.
What is the InChIKey of methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)?
The InChIKey is WDAHISHDCMDKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7Cl3O2SSi.8CH4/c2*8-14(9,10)5-7(11)12-3-6-1-2-13-4-6;;;;;;;;/h2*1-2,4H,3,5H2;8*1H4.
What are the key properties of methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate)?
methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate) has a molecular weight of 707.63 g/mol, XLogP of 11.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(thiophen-3-ylmethyl 2-trichlorosilylacetate) is sourced from PubChem (CID 161470579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).