dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate

C14H15F3O4S — CID 139045194

IUPACdimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=[S@](CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O4S/c1-20-12(18)11(13(19)21-2)22(14(15,16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/t22-/m0/s1
InChIKeyHPMJBXZEQHZWQO-QFIPXVFZSA-N
MW336.33 g/mol
LogP2.54
Rot. Bonds5

About dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate

dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate (PubChem CID 139045194) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate
PubChem CID139045194
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Namedimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=[S@](CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O4S/c1-20-12(18)11(13(19)21-2)22(14(15,16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/t22-/m0/s1
InChIKeyHPMJBXZEQHZWQO-QFIPXVFZSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate?
The IUPAC name of dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate (CID 139045194) is dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate?
The canonical SMILES for dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate is COC(=O)C(C(=O)OC)=[S@](CCc1ccccc1)C(F)(F)F.
What is the InChIKey of dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate?
The InChIKey is HPMJBXZEQHZWQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C14H15F3O4S/c1-20-12(18)11(13(19)21-2)22(14(15,16)17)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/t22-/m0/s1.
What are the key properties of dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate?
dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate has a molecular weight of 336.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-phenylethyl(trifluoromethyl)-λ4-sulfanylidene]propanedioate is sourced from PubChem (CID 139045194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).