2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid

C12H22F2O2S — CID 87340222

IUPAC2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-9(2)8-10(11(15)16)17-7-5-4-6-12(3,13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyMVAIFAQBBSYWNB-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.04
Rot. Bonds9

About 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid

2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid (PubChem CID 87340222) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid
PubChem CID87340222
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCCC(C)(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-9(2)8-10(11(15)16)17-7-5-4-6-12(3,13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyMVAIFAQBBSYWNB-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.04
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-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid (CID 87340222) is 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCCC(C)(F)F)C(=O)O.
What is the InChIKey of 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid?
The InChIKey is MVAIFAQBBSYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-9(2)8-10(11(15)16)17-7-5-4-6-12(3,13)14/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid?
2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid has a molecular weight of 268.37 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87340222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).