1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one

C7H11F3O3S — CID 89408750

IUPAC1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one
SMILESCC(O)CSCOCC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-5(11)3-14-4-13-2-6(12)7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyVYCZMCLYMHBVJX-UHFFFAOYSA-N
MW232.22 g/mol
LogP1.21
Rot. Bonds6

About 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one

1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one (PubChem CID 89408750) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one
PubChem CID89408750
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one
SMILESCC(O)CSCOCC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-5(11)3-14-4-13-2-6(12)7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyVYCZMCLYMHBVJX-UHFFFAOYSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one (CID 89408750) is 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one is CC(O)CSCOCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one?
The InChIKey is VYCZMCLYMHBVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-5(11)3-14-4-13-2-6(12)7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one?
1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one has a molecular weight of 232.22 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one is sourced from PubChem (CID 89408750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).