2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

C13H25FO2S — CID 87340820

IUPAC2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCCCCF)C(=O)O
InChIInChI=1S/C13H25FO2S/c1-13(2,3)11(12(15)16)17-10-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyLMLGYCWFROXMAI-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.14
Rot. Bonds9

About 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid

2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87340820) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87340820
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCCCCF)C(=O)O
InChIInChI=1S/C13H25FO2S/c1-13(2,3)11(12(15)16)17-10-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyLMLGYCWFROXMAI-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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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Related Compounds

CID 87339908
CID 87339908
CID 87339926
CID 87339926
CID 87339935
CID 87339935
CID 87339989
CID 87339989
CID 87340006
CID 87340006
CID 87340020
CID 87340020
CID 87340027
CID 87340027
CID 87340037
CID 87340037
CID 87340061
CID 87340061
CID 87340118
CID 87340118
CID 87340121
CID 87340121
CID 87340152
CID 87340152

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid (CID 87340820) is 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(SCCCCCCCF)C(=O)O.
What is the InChIKey of 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is LMLGYCWFROXMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-13(2,3)11(12(15)16)17-10-8-6-4-5-7-9-14/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid?
2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoroheptylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87340820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).