3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid

C12H15F9O2S — CID 87340037

IUPAC3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F9O2S/c1-6(2)7(8(22)23)24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,3-5H2,1-2H3,(H,22,23)
InChIKeyRDQJDKYDILSQKM-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.08
Rot. Bonds9

About 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid

3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid (PubChem CID 87340037) has the molecular formula C12H15F9O2S and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid
PubChem CID87340037
Molecular FormulaC12H15F9O2S
Molecular Weight394.30 g/mol
Exact Mass394.06
IUPAC Name3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid
SMILESCC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H15F9O2S/c1-6(2)7(8(22)23)24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,3-5H2,1-2H3,(H,22,23)
InChIKeyRDQJDKYDILSQKM-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid (CID 87340037) is 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid is CC(C)C(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid?
The InChIKey is RDQJDKYDILSQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O2S/c1-6(2)7(8(22)23)24-5-3-4-9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,3-5H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid?
3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid has a molecular weight of 394.30 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoic acid is sourced from PubChem (CID 87340037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).