S-hexyl 2,2,2-trifluoroethanethioate

C8H13F3OS — CID 15212559

IUPACS-hexyl 2,2,2-trifluoroethanethioate
SMILESCCCCCCSC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
InChIKeyUFKWEKXKLSZTEU-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.39
Rot. Bonds5

About S-hexyl 2,2,2-trifluoroethanethioate

S-hexyl 2,2,2-trifluoroethanethioate (PubChem CID 15212559) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is S-hexyl 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-hexyl 2,2,2-trifluoroethanethioate
PubChem CID15212559
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC NameS-hexyl 2,2,2-trifluoroethanethioate
SMILESCCCCCCSC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3
InChIKeyUFKWEKXKLSZTEU-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
S-butyl nonanethioate
CID 10421399
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-hexyl prop-2-enethioate
CID 57039086
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
S-dodecyl 2-cyano-5-hydroxy-2-methyl-5-sulfanylpentanethioate
CID 175372838
S-hexyl but-3-enethioate
CID 10035351
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698

Frequently Asked Questions

What is the IUPAC name of S-hexyl 2,2,2-trifluoroethanethioate?
The IUPAC name of S-hexyl 2,2,2-trifluoroethanethioate (CID 15212559) is S-hexyl 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-hexyl 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-hexyl 2,2,2-trifluoroethanethioate is CCCCCCSC(=O)C(F)(F)F.
What is the InChIKey of S-hexyl 2,2,2-trifluoroethanethioate?
The InChIKey is UFKWEKXKLSZTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-6H2,1H3.
What are the key properties of S-hexyl 2,2,2-trifluoroethanethioate?
S-hexyl 2,2,2-trifluoroethanethioate has a molecular weight of 214.25 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 15212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).