8,8,8-trifluoro-1-methylsulfanyloctan-4-ol

C9H17F3OS — CID 103089746

IUPAC8,8,8-trifluoro-1-methylsulfanyloctan-4-ol
SMILESCSCCCC(O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-14-7-3-5-8(13)4-2-6-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyOAOMYSGAQCOXGR-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.22
Rot. Bonds7

About 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol

8,8,8-trifluoro-1-methylsulfanyloctan-4-ol (PubChem CID 103089746) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol.

Molecular Properties

Compound Name8,8,8-trifluoro-1-methylsulfanyloctan-4-ol
PubChem CID103089746
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name8,8,8-trifluoro-1-methylsulfanyloctan-4-ol
SMILESCSCCCC(O)CCCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-14-7-3-5-8(13)4-2-6-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyOAOMYSGAQCOXGR-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.22
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 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol?
The IUPAC name of 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol (CID 103089746) is 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol.
What is the SMILES notation for 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol?
The canonical SMILES for 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol is CSCCCC(O)CCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol?
The InChIKey is OAOMYSGAQCOXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-14-7-3-5-8(13)4-2-6-9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol?
8,8,8-trifluoro-1-methylsulfanyloctan-4-ol has a molecular weight of 230.29 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-1-methylsulfanyloctan-4-ol is sourced from PubChem (CID 103089746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).