2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid

C12H21F3O2S — CID 174660140

IUPAC2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3O2S/c1-3-4-5-7-11(2,10(16)17)18-9-6-8-12(13,14)15/h3-9H2,1-2H3,(H,16,17)
InChIKeyKHZUKWLTONKMRD-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.49
Rot. Bonds9

About 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid

2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid (PubChem CID 174660140) has the molecular formula C12H21F3O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
PubChem CID174660140
Molecular FormulaC12H21F3O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
SMILESCCCCCC(C)(SCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3O2S/c1-3-4-5-7-11(2,10(16)17)18-9-6-8-12(13,14)15/h3-9H2,1-2H3,(H,16,17)
InChIKeyKHZUKWLTONKMRD-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid?
The IUPAC name of 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid (CID 174660140) is 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid.
What is the SMILES notation for 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid?
The canonical SMILES for 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid is CCCCCC(C)(SCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid?
The InChIKey is KHZUKWLTONKMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O2S/c1-3-4-5-7-11(2,10(16)17)18-9-6-8-12(13,14)15/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid?
2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid has a molecular weight of 286.36 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid is sourced from PubChem (CID 174660140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).