2-(5,5-difluorohexylsulfanyl)butanoic acid

C10H18F2O2S — CID 87341258

IUPAC2-(5,5-difluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-3-8(9(13)14)15-7-5-4-6-10(2,11)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyHCHNRXFUNQJOBN-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.41
Rot. Bonds8

About 2-(5,5-difluorohexylsulfanyl)butanoic acid

2-(5,5-difluorohexylsulfanyl)butanoic acid (PubChem CID 87341258) has the molecular formula C10H18F2O2S and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(5,5-difluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(5,5-difluorohexylsulfanyl)butanoic acid
PubChem CID87341258
Molecular FormulaC10H18F2O2S
Molecular Weight240.31 g/mol
Exact Mass240.10
IUPAC Name2-(5,5-difluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C10H18F2O2S/c1-3-8(9(13)14)15-7-5-4-6-10(2,11)12/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyHCHNRXFUNQJOBN-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.41
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-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
2-undecylsulfanylbutanoic acid
CID 175534549
2-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
methyl 2-(5,5-difluorohexylsulfanyl)heptanoate
CID 87342247

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorohexylsulfanyl)butanoic acid?
The IUPAC name of 2-(5,5-difluorohexylsulfanyl)butanoic acid (CID 87341258) is 2-(5,5-difluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(5,5-difluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 2-(5,5-difluorohexylsulfanyl)butanoic acid is CCC(SCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluorohexylsulfanyl)butanoic acid?
The InChIKey is HCHNRXFUNQJOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O2S/c1-3-8(9(13)14)15-7-5-4-6-10(2,11)12/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(5,5-difluorohexylsulfanyl)butanoic acid?
2-(5,5-difluorohexylsulfanyl)butanoic acid has a molecular weight of 240.31 g/mol, XLogP of 3.41, 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)butanoic acid is sourced from PubChem (CID 87341258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).