2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid

C13H25FO2S — CID 87340186

IUPAC2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(C)F)C(=O)O
InChIInChI=1S/C13H25FO2S/c1-10(2)9-12(13(15)16)17-8-6-4-5-7-11(3)14/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyPWIUDPHBFGLKHI-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.14
Rot. Bonds10

About 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid

2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid (PubChem CID 87340186) has the molecular formula C13H25FO2S and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
PubChem CID87340186
Molecular FormulaC13H25FO2S
Molecular Weight264.41 g/mol
Exact Mass264.16
IUPAC Name2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCCC(C)F)C(=O)O
InChIInChI=1S/C13H25FO2S/c1-10(2)9-12(13(15)16)17-8-6-4-5-7-11(3)14/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyPWIUDPHBFGLKHI-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
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

2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
methyl 2-(6-fluoroheptylsulfanyl)propanoate
CID 87339905
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823
2-undecylsulfanylbutanoic acid
CID 175534549
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
2-methylpropyl 2-(4-fluoropentylsulfanyl)hexanoate
CID 87340412
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
methyl 2-(6,6-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340736

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid (CID 87340186) is 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCCC(C)F)C(=O)O.
What is the InChIKey of 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid?
The InChIKey is PWIUDPHBFGLKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2S/c1-10(2)9-12(13(15)16)17-8-6-4-5-7-11(3)14/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid?
2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoroheptylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87340186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).