2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid

C11H19F3O2S — CID 87341145

IUPAC2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
SMILESCCC(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-2-9(10(15)16)17-8-6-4-3-5-7-11(12,13)14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyKDKMLALJQNJXMX-UHFFFAOYSA-N
MW272.33 g/mol
LogP4.10
Rot. Bonds9

About 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid

2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid (PubChem CID 87341145) has the molecular formula C11H19F3O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
PubChem CID87341145
Molecular FormulaC11H19F3O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
SMILESCCC(SCCCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O2S/c1-2-9(10(15)16)17-8-6-4-3-5-7-11(12,13)14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyKDKMLALJQNJXMX-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(7,7,7-trifluoroheptylsulfanyl)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-(5,5,5-trifluoropentylsulfanyl)hexanoic acid
CID 87340578
2-undecylsulfanylbutanoic acid
CID 175534549
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
3,3-dimethyl-2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87340857
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124

Frequently Asked Questions

What is the IUPAC name of 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The IUPAC name of 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid (CID 87341145) is 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The canonical SMILES for 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid is CCC(SCCCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
The InChIKey is KDKMLALJQNJXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2S/c1-2-9(10(15)16)17-8-6-4-3-5-7-11(12,13)14/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid?
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid is sourced from PubChem (CID 87341145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).