2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid

C16H30F2O2S — CID 151659442

IUPAC2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(F)F)(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H30F2O2S/c1-12(2)11-16(14(19)20,15(3,4)5)21-10-8-6-7-9-13(17)18/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyQWFKNWMCVQKZIN-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.46
Rot. Bonds10

About 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid

2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid (PubChem CID 151659442) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid
PubChem CID151659442
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Name2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(F)F)(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H30F2O2S/c1-12(2)11-16(14(19)20,15(3,4)5)21-10-8-6-7-9-13(17)18/h12-13H,6-11H2,1-5H3,(H,19,20)
InChIKeyQWFKNWMCVQKZIN-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.46
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

tert-butyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87340405
4-methyl-2-propan-2-yl-2-(6,6,6-trifluorohexylsulfanyl)pentanoic acid
CID 151758911
propan-2-yl 2-(6,6-difluorohexylsulfanyl)acetate
CID 123726940
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
[1-(7,7-difluoroheptylsulfanyl)-2-methylpropyl] acetate
CID 174660175
methyl 2-(7,7-difluoroheptylsulfanyl)propanoate
CID 87341064
2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
CID 106488966
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
CID 107746438

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid (CID 151659442) is 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCCC(F)F)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid?
The InChIKey is QWFKNWMCVQKZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-12(2)11-16(14(19)20,15(3,4)5)21-10-8-6-7-9-13(17)18/h12-13H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid?
2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid has a molecular weight of 324.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 151659442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).