2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid

C9H17FO2S — CID 87340027

IUPAC2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCF)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-9(2,3)7(8(11)12)13-6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyNYSWOBSLOOOIBC-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds5

About 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid

2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87340027) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87340027
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Name2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCF)C(=O)O
InChIInChI=1S/C9H17FO2S/c1-9(2,3)7(8(11)12)13-6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12)
InChIKeyNYSWOBSLOOOIBC-UHFFFAOYSA-N
XLogP2.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid (CID 87340027) is 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(SCCCF)C(=O)O.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is NYSWOBSLOOOIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-9(2,3)7(8(11)12)13-6-4-5-10/h7H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid?
2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 208.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87340027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).