S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate

C9H3F15OS — CID 23236913

IUPACS-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
SMILESCSC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F15OS/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
InChIKeyIIJSUCZRKPSLNN-UHFFFAOYSA-N
MW444.16 g/mol
LogP5.25
Rot. Bonds6

About S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate

S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate (PubChem CID 23236913) has the molecular formula C9H3F15OS and a molecular weight of 444.16 g/mol. Its IUPAC name is S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate.

Molecular Properties

Compound NameS-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
PubChem CID23236913
Molecular FormulaC9H3F15OS
Molecular Weight444.16 g/mol
Exact Mass443.97
IUPAC NameS-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
SMILESCSC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F15OS/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3
InChIKeyIIJSUCZRKPSLNN-UHFFFAOYSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.16
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 22174013
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87197616
CID 87197616
CID 87771874
CID 87771874
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl chloride
CID 2782569
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecanoyl chloride
CID 155662844

Frequently Asked Questions

What is the IUPAC name of S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate?
The IUPAC name of S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate (CID 23236913) is S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate.
What is the SMILES notation for S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate?
The canonical SMILES for S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate is CSC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate?
The InChIKey is IIJSUCZRKPSLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F15OS/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3.
What are the key properties of S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate?
S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate has a molecular weight of 444.16 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate is sourced from PubChem (CID 23236913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).