[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C16H29F3O2S — CID 170193094

IUPAC[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCSCC(COC(=O)C(C)(CC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-11(2)15(6,10-14(3,4)5)13(20)21-8-12(9-22-7)16(17,18)19/h11-12H,8-10H2,1-7H3
InChIKeyARMDAWWBHJOPBN-UHFFFAOYSA-N
MW342.47 g/mol
LogP5.17
Rot. Bonds7

About [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 170193094) has the molecular formula C16H29F3O2S and a molecular weight of 342.47 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID170193094
Molecular FormulaC16H29F3O2S
Molecular Weight342.47 g/mol
Exact Mass342.18
IUPAC Name[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCSCC(COC(=O)C(C)(CC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H29F3O2S/c1-11(2)15(6,10-14(3,4)5)13(20)21-8-12(9-22-7)16(17,18)19/h11-12H,8-10H2,1-7H3
InChIKeyARMDAWWBHJOPBN-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 170193094) is [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CSCC(COC(=O)C(C)(CC(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is ARMDAWWBHJOPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2S/c1-11(2)15(6,10-14(3,4)5)13(20)21-8-12(9-22-7)16(17,18)19/h11-12H,8-10H2,1-7H3.
What are the key properties of [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 342.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170193094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).