S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

C12H9F7OS — CID 91715813

IUPACS-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESCc1cc(C)cc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7OS/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKeyRVGMKGXXXUEWFE-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.76
Rot. Bonds3

About S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate

S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (PubChem CID 91715813) has the molecular formula C12H9F7OS and a molecular weight of 334.26 g/mol. Its IUPAC name is S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.

Molecular Properties

Compound NameS-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
PubChem CID91715813
Molecular FormulaC12H9F7OS
Molecular Weight334.26 g/mol
Exact Mass334.03
IUPAC NameS-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
SMILESCc1cc(C)cc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7OS/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKeyRVGMKGXXXUEWFE-UHFFFAOYSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The IUPAC name of S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate (CID 91715813) is S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate.
What is the SMILES notation for S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The canonical SMILES for S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is Cc1cc(C)cc(SC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
The InChIKey is RVGMKGXXXUEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7OS/c1-6-3-7(2)5-8(4-6)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3.
What are the key properties of S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate?
S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate has a molecular weight of 334.26 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,5-dimethylphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate is sourced from PubChem (CID 91715813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).