(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate

C12H13F3O2S — CID 10540535

IUPAC(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate
SMILESCC(=O)OC(CC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C12H13F3O2S/c1-9(16)17-11(7-12(13,14)15)18-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyKHFWYNXFEHUQHN-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.76
Rot. Bonds5

About (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate

(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate (PubChem CID 10540535) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate.

Molecular Properties

Compound Name(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate
PubChem CID10540535
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate
SMILESCC(=O)OC(CC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C12H13F3O2S/c1-9(16)17-11(7-12(13,14)15)18-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyKHFWYNXFEHUQHN-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.76
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

2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Methyl 3-(benzylthio)propionate
CID 220052
2-{[(4-Methylphenyl)methyl]sulfanyl}acetic acid
CID 776738
2-Methyl-2-((phenylmethyl)thio)propanoic acid
CID 215655
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741
Methyl (benzylthio)acetate
CID 562502
Ethyl 2-thioxo-5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3-dithiole-4-carboxylate
CID 3322688
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
Propanoic acid, 2-methyl-2-[(phenylthioxomethyl)thio]-, ethyl ester
CID 9900072

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate?
The IUPAC name of (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate (CID 10540535) is (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate.
What is the SMILES notation for (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate?
The canonical SMILES for (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate is CC(=O)OC(CC(F)(F)F)SCc1ccccc1.
What is the InChIKey of (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate?
The InChIKey is KHFWYNXFEHUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-9(16)17-11(7-12(13,14)15)18-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate?
(1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate has a molecular weight of 278.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfanyl-3,3,3-trifluoropropyl) acetate is sourced from PubChem (CID 10540535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).