(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate

C11H11F3O2S — CID 14959284

IUPAC(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate
SMILESCC(=O)OC(CC(F)(F)F)Sc1ccccc1
InChIInChI=1S/C11H11F3O2S/c1-8(15)16-10(7-11(12,13)14)17-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyOGODJWBHFHVPHH-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.62
Rot. Bonds4

About (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate

(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate (PubChem CID 14959284) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate.

Molecular Properties

Compound Name(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate
PubChem CID14959284
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate
SMILESCC(=O)OC(CC(F)(F)F)Sc1ccccc1
InChIInChI=1S/C11H11F3O2S/c1-8(15)16-10(7-11(12,13)14)17-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyOGODJWBHFHVPHH-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
Methyl phenylsulfonyl acetate
CID 555619
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
17277-58-6
CID 123375
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate?
The IUPAC name of (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate (CID 14959284) is (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate.
What is the SMILES notation for (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate?
The canonical SMILES for (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate is CC(=O)OC(CC(F)(F)F)Sc1ccccc1.
What is the InChIKey of (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate?
The InChIKey is OGODJWBHFHVPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-8(15)16-10(7-11(12,13)14)17-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate?
(3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate has a molecular weight of 264.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-1-phenylsulfanylpropyl) acetate is sourced from PubChem (CID 14959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).