S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate

C8H13F3OS2 — CID 15047936

IUPACS-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate
SMILESCCC(C(=O)SCCCS)C(F)(F)F
InChIInChI=1S/C8H13F3OS2/c1-2-6(8(9,10)11)7(12)14-5-3-4-13/h6,13H,2-5H2,1H3
InChIKeyFBWWSMKDLLDBJU-UHFFFAOYSA-N
MW246.32 g/mol
LogP3.15
Rot. Bonds5

About S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate

S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate (PubChem CID 15047936) has the molecular formula C8H13F3OS2 and a molecular weight of 246.32 g/mol. Its IUPAC name is S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate.

Molecular Properties

Compound NameS-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate
PubChem CID15047936
Molecular FormulaC8H13F3OS2
Molecular Weight246.32 g/mol
Exact Mass246.04
IUPAC NameS-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate
SMILESCCC(C(=O)SCCCS)C(F)(F)F
InChIInChI=1S/C8H13F3OS2/c1-2-6(8(9,10)11)7(12)14-5-3-4-13/h6,13H,2-5H2,1H3
InChIKeyFBWWSMKDLLDBJU-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-(trifluoromethyl)butanoyl chloride
CID 87603675
N,N-dimethyl-2-(trifluoromethyl)butanamide
CID 87943851
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
CID 15311141
S-ethyl 4-cyclohexyl-4-oxo-2-(trifluoromethyl)butanethioate
CID 156745278
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
2-(trifluoromethyl)pentanoic acid
CID 20539748
methyl 3,3,3-trifluoro-2-(fluoromethyl)propanoate
CID 174453515
(2S)-4-oxo-2-(trifluoromethyl)pentanethioic S-acid
CID 57082744
4,4,4-trifluoro-3-(fluoromethyl)butan-2-one
CID 141057354
N-pentylsulfanyl-2-(trifluoromethyl)heptanamide
CID 174529612
2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315

Frequently Asked Questions

What is the IUPAC name of S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate?
The IUPAC name of S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate (CID 15047936) is S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate.
What is the SMILES notation for S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate?
The canonical SMILES for S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate is CCC(C(=O)SCCCS)C(F)(F)F.
What is the InChIKey of S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate?
The InChIKey is FBWWSMKDLLDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS2/c1-2-6(8(9,10)11)7(12)14-5-3-4-13/h6,13H,2-5H2,1H3.
What are the key properties of S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate?
S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate has a molecular weight of 246.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-sulfanylpropyl) 2-(trifluoromethyl)butanethioate is sourced from PubChem (CID 15047936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).