8,8,8-trifluorooctanethioic S-acid

C8H13F3OS — CID 123473867

IUPAC8,8,8-trifluorooctanethioic S-acid
SMILESO=C(S)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F3OS/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13)
InChIKeyWICVXKCEGUXAOI-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.35
Rot. Bonds6

About 8,8,8-trifluorooctanethioic S-acid

8,8,8-trifluorooctanethioic S-acid (PubChem CID 123473867) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is 8,8,8-trifluorooctanethioic S-acid.

Molecular Properties

Compound Name8,8,8-trifluorooctanethioic S-acid
PubChem CID123473867
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name8,8,8-trifluorooctanethioic S-acid
SMILESO=C(S)CCCCCCC(F)(F)F
InChIInChI=1S/C8H13F3OS/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13)
InChIKeyWICVXKCEGUXAOI-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 125481301
12,12,12-trifluorododecanoyl chloride
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12,12,12-trifluoro-2-methylidenedodecanoic acid
CID 150365035
11,11,11-trifluoroundecane-4,6-dione
CID 175186134
9-amino-1,1,1-trifluorononan-5-one
CID 116572046
1-cyclohexyl-17,17,17-trifluoroheptadecan-2-one
CID 70050399
dodecanethioic S-acid
CID 146673238
1,1,1-trifluorotetradecan-4-one
CID 79954066
bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
methane;pentadecanethioic S-acid
CID 174749462
10,10,10-trifluoro-N'-hydroxydecanimidamide
CID 172857318
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184

Frequently Asked Questions

What is the IUPAC name of 8,8,8-trifluorooctanethioic S-acid?
The IUPAC name of 8,8,8-trifluorooctanethioic S-acid (CID 123473867) is 8,8,8-trifluorooctanethioic S-acid.
What is the SMILES notation for 8,8,8-trifluorooctanethioic S-acid?
The canonical SMILES for 8,8,8-trifluorooctanethioic S-acid is O=C(S)CCCCCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluorooctanethioic S-acid?
The InChIKey is WICVXKCEGUXAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c9-8(10,11)6-4-2-1-3-5-7(12)13/h1-6H2,(H,12,13).
What are the key properties of 8,8,8-trifluorooctanethioic S-acid?
8,8,8-trifluorooctanethioic S-acid has a molecular weight of 214.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluorooctanethioic S-acid is sourced from PubChem (CID 123473867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).