ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate

C12H13F3O2S2 — CID 126961940

IUPACethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccsc1
InChIInChI=1S/C12H13F3O2S2/c1-3-6-11(10(16)17-4-2,19-12(13,14)15)9-5-7-18-8-9/h3,5,7-8H,1,4,6H2,2H3
InChIKeySMDLICVOBLVNBZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP4.34
Rot. Bonds6

About ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate

ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961940) has the molecular formula C12H13F3O2S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961940
Molecular FormulaC12H13F3O2S2
Molecular Weight310.36 g/mol
Exact Mass310.03
IUPAC Nameethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccsc1
InChIInChI=1S/C12H13F3O2S2/c1-3-6-11(10(16)17-4-2,19-12(13,14)15)9-5-7-18-8-9/h3,5,7-8H,1,4,6H2,2H3
InChIKeySMDLICVOBLVNBZ-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3015942
CID 3015942
CID 94041
CID 94041
CID 11015192
CID 11015192
CID 520865
CID 520865
CID 64985223
CID 64985223
CID 9793962
CID 9793962
CID 79990890
CID 79990890
CID 126961909
CID 126961909
CID 126961921
CID 126961921
CID 164670939
CID 164670939
CID 177849862
CID 177849862
CID 177852424
CID 177852424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961940) is ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccsc1.
What is the InChIKey of ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is SMDLICVOBLVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S2/c1-3-6-11(10(16)17-4-2,19-12(13,14)15)9-5-7-18-8-9/h3,5,7-8H,1,4,6H2,2H3.
What are the key properties of ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 310.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiophen-3-yl-2-(trifluoromethylsulfanyl)pent-4-enoate is sourced from PubChem (CID 126961940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).