3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid

C8H13F3O2S2 — CID 105353661

IUPAC3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O2S2/c1-5(2)6(7(12)13)14-3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeySFOLRBOPKKYCTO-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.08
Rot. Bonds6

About 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid

3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid (PubChem CID 105353661) has the molecular formula C8H13F3O2S2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
PubChem CID105353661
Molecular FormulaC8H13F3O2S2
Molecular Weight262.32 g/mol
Exact Mass262.03
IUPAC Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
SMILESCC(C)C(SCCSC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3O2S2/c1-5(2)6(7(12)13)14-3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeySFOLRBOPKKYCTO-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-methyl-2-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 105353997
2-(2-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 105354037
2-(2-amino-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 66230141
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
3-methyl-2-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106449636
3-methyl-2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylbutanoic acid
CID 105353844
2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-(2-methoxy-2-oxoethyl)sulfanyl-3-methylbutanoic acid
CID 43617838
4-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617352
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid (CID 105353661) is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid is CC(C)C(SCCSC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid?
The InChIKey is SFOLRBOPKKYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2S2/c1-5(2)6(7(12)13)14-3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid?
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid has a molecular weight of 262.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 105353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).