4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol

C16H21F3O3S — CID 144946060

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1.CO
InChIInChI=1S/C15H17F3O2S.CH4O/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18;1-2/h3-5,8,10,12H,2,6-7,9H2,1H3;2H,1H3
InChIKeyJIOQPKUSBKLPTD-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.93
Rot. Bonds4

About 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol (PubChem CID 144946060) has the molecular formula C16H21F3O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol
PubChem CID144946060
Molecular FormulaC16H21F3O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1.CO
InChIInChI=1S/C15H17F3O2S.CH4O/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18;1-2/h3-5,8,10,12H,2,6-7,9H2,1H3;2H,1H3
InChIKeyJIOQPKUSBKLPTD-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol (CID 144946060) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol is CCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1.CO.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol?
The InChIKey is JIOQPKUSBKLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S.CH4O/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18;1-2/h3-5,8,10,12H,2,6-7,9H2,1H3;2H,1H3.
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol has a molecular weight of 350.40 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol is sourced from PubChem (CID 144946060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).