2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid

C12H22F2O2S — CID 87340489

IUPAC2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-12(13,14)7-6-8-17-9(10(15)16)11(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyDXXHOPWIEKEFOW-UHFFFAOYSA-N
MW268.37 g/mol
LogP4.04
Rot. Bonds7

About 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid

2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid (PubChem CID 87340489) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
PubChem CID87340489
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Name2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
SMILESCCC(F)(F)CCCSC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-5-12(13,14)7-6-8-17-9(10(15)16)11(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyDXXHOPWIEKEFOW-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid (CID 87340489) is 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid is CCC(F)(F)CCCSC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
The InChIKey is DXXHOPWIEKEFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-5-12(13,14)7-6-8-17-9(10(15)16)11(2,3)4/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid?
2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid has a molecular weight of 268.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorohexylsulfanyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).