2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid

C12H22F2O2S — CID 87341733

IUPAC2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCCC(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-12(2,3)10(11(15)16)17-8-6-4-5-7-9(13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyKVAJVFIEWDQUJV-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.04
Rot. Bonds8

About 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid

2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87341733) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87341733
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(SCCCCCC(F)F)C(=O)O
InChIInChI=1S/C12H22F2O2S/c1-12(2,3)10(11(15)16)17-8-6-4-5-7-9(13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyKVAJVFIEWDQUJV-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

4,4,4-Trifluoro-3-pentylsulfanylbutanoic acid
CID 15311145
2-(4,4,5,6,6-Pentafluorohexylsulfanyl)butanoic acid
CID 87339778
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(3,3-Difluoropropylsulfanyl)-4-methylpentanoic acid
CID 87339811
3-Methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87339871
2-(4,4-Difluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87339888
2-(6,6-Difluorohexylsulfanyl)pentanoic acid
CID 87339904
2-(5,5-Difluoropentylsulfanyl)-3-methylbutanoic acid
CID 87339908
2-(4,4,5,6,6-Pentafluorohexylsulfanyl)pentanoic acid
CID 87339917
3-Methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
CID 87339926
2-(6-Fluorohexylsulfanyl)butanoic acid
CID 87339935
3-Methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
CID 87339989

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid (CID 87341733) is 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(SCCCCCC(F)F)C(=O)O.
What is the InChIKey of 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is KVAJVFIEWDQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-12(2,3)10(11(15)16)17-8-6-4-5-7-9(13)14/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 268.37 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).