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

C24H49Cl3O4S2Si — CID 161484871

IUPACmethane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESC.C.C.C.C.C.C.C.C=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/C9H10O2S.C7H7Cl3O2SSi.8CH4/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;8*1H4
InChIKeyWEVQJQZEFNQPPB-UHFFFAOYSA-N
MW600.23 g/mol
LogP10.90
Rot. Bonds8

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

methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate (PubChem CID 161484871) has the molecular formula C24H49Cl3O4S2Si and a molecular weight of 600.23 g/mol. Its IUPAC name is methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate.

Molecular Properties

Compound Namemethane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
PubChem CID161484871
Molecular FormulaC24H49Cl3O4S2Si
Molecular Weight600.23 g/mol
Exact Mass598.19
IUPAC Namemethane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate
SMILESC.C.C.C.C.C.C.C.C=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1
InChIInChI=1S/C9H10O2S.C7H7Cl3O2SSi.8CH4/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;8*1H4
InChIKeyWEVQJQZEFNQPPB-UHFFFAOYSA-N
XLogP10.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.23
LogP ≤ 510.90
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 methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The IUPAC name of methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate (CID 161484871) is methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate.
What is the SMILES notation for methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The canonical SMILES for methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate is C.C.C.C.C.C.C.C.C=CCC(=O)OCc1ccsc1.O=C(C[Si](Cl)(Cl)Cl)OCc1ccsc1.
What is the InChIKey of methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
The InChIKey is WEVQJQZEFNQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C7H7Cl3O2SSi.8CH4/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;8*1H4.
What are the key properties of methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate?
methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate has a molecular weight of 600.23 g/mol, XLogP of 10.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;thiophen-3-ylmethyl but-3-enoate;thiophen-3-ylmethyl 2-trichlorosilylacetate is sourced from PubChem (CID 161484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).