2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid

C11H20F2O2S — CID 87340152

IUPAC2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15)16-7-5-4-6-11(3,12)13/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyBIYGPODBHMWDCL-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.65
Rot. Bonds8

About 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid

2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid (PubChem CID 87340152) has the molecular formula C11H20F2O2S and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
PubChem CID87340152
Molecular FormulaC11H20F2O2S
Molecular Weight254.34 g/mol
Exact Mass254.12
IUPAC Name2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)C(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15)16-7-5-4-6-11(3,12)13/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyBIYGPODBHMWDCL-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.65
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-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
tert-butyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341950
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylsulfanyl]butanoic acid
CID 105353661
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340950
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid (CID 87340152) is 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid is CC(C)C(SCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid?
The InChIKey is BIYGPODBHMWDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2S/c1-8(2)9(10(14)15)16-7-5-4-6-11(3,12)13/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid?
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid has a molecular weight of 254.34 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 87340152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).