2-(4,4-difluoropentylsulfanyl)butanoic acid

C9H16F2O2S — CID 87340871

IUPAC2-(4,4-difluoropentylsulfanyl)butanoic acid
SMILESCCC(SCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C9H16F2O2S/c1-3-7(8(12)13)14-6-4-5-9(2,10)11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyQPWOXLZQKFFMJS-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.02
Rot. Bonds7

About 2-(4,4-difluoropentylsulfanyl)butanoic acid

2-(4,4-difluoropentylsulfanyl)butanoic acid (PubChem CID 87340871) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is 2-(4,4-difluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoropentylsulfanyl)butanoic acid
PubChem CID87340871
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Name2-(4,4-difluoropentylsulfanyl)butanoic acid
SMILESCCC(SCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C9H16F2O2S/c1-3-7(8(12)13)14-6-4-5-9(2,10)11/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyQPWOXLZQKFFMJS-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4,4-difluoropentylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2-(4,4-difluoropentylsulfanyl)pentanoic acid
CID 87341853
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
2-(5,5-difluorohexylsulfanyl)-3-methylbutanoic acid
CID 87340152
2-undecylsulfanylbutanoic acid
CID 175534549
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
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-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
CID 105352978

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropentylsulfanyl)butanoic acid?
The IUPAC name of 2-(4,4-difluoropentylsulfanyl)butanoic acid (CID 87340871) is 2-(4,4-difluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(4,4-difluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 2-(4,4-difluoropentylsulfanyl)butanoic acid is CCC(SCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4-difluoropentylsulfanyl)butanoic acid?
The InChIKey is QPWOXLZQKFFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-3-7(8(12)13)14-6-4-5-9(2,10)11/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4,4-difluoropentylsulfanyl)butanoic acid?
2-(4,4-difluoropentylsulfanyl)butanoic acid has a molecular weight of 226.29 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87340871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).