2-(4,4-difluorohexylsulfanyl)acetic acid

C8H14F2O2S — CID 88538798

IUPAC2-(4,4-difluorohexylsulfanyl)acetic acid
SMILESCCC(F)(F)CCCSCC(=O)O
InChIInChI=1S/C8H14F2O2S/c1-2-8(9,10)4-3-5-13-6-7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyFEKXPQYBXGGTMO-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.63
Rot. Bonds7

About 2-(4,4-difluorohexylsulfanyl)acetic acid

2-(4,4-difluorohexylsulfanyl)acetic acid (PubChem CID 88538798) has the molecular formula C8H14F2O2S and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-(4,4-difluorohexylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorohexylsulfanyl)acetic acid
PubChem CID88538798
Molecular FormulaC8H14F2O2S
Molecular Weight212.26 g/mol
Exact Mass212.07
IUPAC Name2-(4,4-difluorohexylsulfanyl)acetic acid
SMILESCCC(F)(F)CCCSCC(=O)O
InChIInChI=1S/C8H14F2O2S/c1-2-8(9,10)4-3-5-13-6-7(11)12/h2-6H2,1H3,(H,11,12)
InChIKeyFEKXPQYBXGGTMO-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.63
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-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
(2S)-2-amino-5,5-difluoro-2-methylheptanoic acid
CID 87211555
2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
CID 155771069
3,3-difluorooctane
CID 54258569
2-[3-(ethylideneamino)propylsulfanyl]acetic acid
CID 159741666
1-(5,5-difluoroheptylsulfanyl)propyl acetate
CID 174660181

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorohexylsulfanyl)acetic acid?
The IUPAC name of 2-(4,4-difluorohexylsulfanyl)acetic acid (CID 88538798) is 2-(4,4-difluorohexylsulfanyl)acetic acid.
What is the SMILES notation for 2-(4,4-difluorohexylsulfanyl)acetic acid?
The canonical SMILES for 2-(4,4-difluorohexylsulfanyl)acetic acid is CCC(F)(F)CCCSCC(=O)O.
What is the InChIKey of 2-(4,4-difluorohexylsulfanyl)acetic acid?
The InChIKey is FEKXPQYBXGGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2S/c1-2-8(9,10)4-3-5-13-6-7(11)12/h2-6H2,1H3,(H,11,12).
What are the key properties of 2-(4,4-difluorohexylsulfanyl)acetic acid?
2-(4,4-difluorohexylsulfanyl)acetic acid has a molecular weight of 212.26 g/mol, XLogP of 2.63, 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)acetic acid is sourced from PubChem (CID 88538798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).