2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid

C9HF17O2S — CID 154358166

IUPAC2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid
SMILESO=C(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF17O2S/c10-2(11,1(27)29)3(12,13)4(14,15)5(16,17)9(25,26)28-6(18,7(19,20)21)8(22,23)24/h(H,27,29)
InChIKeyMEIRQFPDBNGTMI-UHFFFAOYSA-N
MW496.14 g/mol
LogP5.38
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid

2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid (PubChem CID 154358166) has the molecular formula C9HF17O2S and a molecular weight of 496.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid
PubChem CID154358166
Molecular FormulaC9HF17O2S
Molecular Weight496.14 g/mol
Exact Mass495.94
IUPAC Name2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid
SMILESO=C(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9HF17O2S/c10-2(11,1(27)29)3(12,13)4(14,15)5(16,17)9(25,26)28-6(18,7(19,20)21)8(22,23)24/h(H,27,29)
InChIKeyMEIRQFPDBNGTMI-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.14
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-tetracosafluoro-13-(trifluoromethoxy)tridecanoic acid
CID 139595749
azane;2,2,3,4,4,4-hexafluoro-3-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]butanoic acid
CID 175893923
2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid
CID 163324597
2,2,3,3-tetrafluoro-3-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)ethoxy]propanoic acid
CID 163324622
1,2,3,4,5-pentafluoro-6-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)octyl]benzene
CID 101047022
2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxypropan-2-yl]oxybutanoyl fluoride
CID 175754670
1,1,1,2,4,5,5,5-octafluoro-2,4-bis[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]pentan-3-one
CID 22750746
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
(2R)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propanoyl fluoride
CID 99647678
2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
CID 102469476
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
2,2,3,3,4,4-hexafluoro-4-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxybutanoic acid
CID 14174315

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid (CID 154358166) is 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid is O=C(S)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid?
The InChIKey is MEIRQFPDBNGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF17O2S/c10-2(11,1(27)29)3(12,13)4(14,15)5(16,17)9(25,26)28-6(18,7(19,20)21)8(22,23)24/h(H,27,29).
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid?
2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid has a molecular weight of 496.14 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)hexanethioic S-acid is sourced from PubChem (CID 154358166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).