2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

C13H25FO2S — CID 87340160

IUPAC2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)CCCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25FO2S/c1-5-10(14)8-6-7-9-17-11(12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyBEJNCBSNDOPQFP-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.14
Rot. Bonds8

About 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87340160) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87340160
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)CCCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H25FO2S/c1-5-10(14)8-6-7-9-17-11(12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16)
InChIKeyBEJNCBSNDOPQFP-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (CID 87340160) is 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is CCC(F)CCCCSC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is BEJNCBSNDOPQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-5-10(14)8-6-7-9-17-11(12(15)16)13(2,3)4/h10-11H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87340160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).