4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione

C20H19F3O2S — CID 10833632

IUPAC4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESFC(F)(F)C1OC(=S)OC1(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C20H19F3O2S/c21-20(22,23)17-19(25-18(26)24-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyKMYFKYGZXCPLTC-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.25
Rot. Bonds6

About 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione

4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione (PubChem CID 10833632) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione
PubChem CID10833632
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione
SMILESFC(F)(F)C1OC(=S)OC1(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C20H19F3O2S/c21-20(22,23)17-19(25-18(26)24-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2
InChIKeyKMYFKYGZXCPLTC-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The IUPAC name of 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione (CID 10833632) is 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione.
What is the SMILES notation for 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The canonical SMILES for 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione is FC(F)(F)C1OC(=S)OC1(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
The InChIKey is KMYFKYGZXCPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S/c21-20(22,23)17-19(25-18(26)24-17,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2.
What are the key properties of 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione?
4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione has a molecular weight of 380.43 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-phenylethyl)-5-(trifluoromethyl)-1,3-dioxolane-2-thione is sourced from PubChem (CID 10833632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).