4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid

C15H27F3O2S — CID 151758911

IUPAC4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)F)(C(=O)O)C(C)C
InChIInChI=1S/C15H27F3O2S/c1-11(2)10-14(12(3)4,13(19)20)21-9-7-5-6-8-15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyRQDGWUIMIQRCSN-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.37
Rot. Bonds10

About 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid

4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid (PubChem CID 151758911) has the molecular formula C15H27F3O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
PubChem CID151758911
Molecular FormulaC15H27F3O2S
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Name4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
SMILESCC(C)CC(SCCCCCC(F)(F)F)(C(=O)O)C(C)C
InChIInChI=1S/C15H27F3O2S/c1-11(2)10-14(12(3)4,13(19)20)21-9-7-5-6-8-15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20)
InChIKeyRQDGWUIMIQRCSN-UHFFFAOYSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.37
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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Related Compounds

2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)propanoate
CID 87342242
2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid
CID 151659442
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
2-methylpropyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87342302
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid (CID 151758911) is 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid is CC(C)CC(SCCCCCC(F)(F)F)(C(=O)O)C(C)C.
What is the InChIKey of 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
The InChIKey is RQDGWUIMIQRCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3O2S/c1-11(2)10-14(12(3)4,13(19)20)21-9-7-5-6-8-15(16,17)18/h11-12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid?
4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid has a molecular weight of 328.44 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 151758911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).