1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol

C11H16F8S — CID 58419084

IUPAC1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol
SMILESCC(F)(CCCC(CCC(F)S)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F8S/c1-9(13,11(17,18)19)6-2-3-7(10(14,15)16)4-5-8(12)20/h7-8,20H,2-6H2,1H3
InChIKeyBRWWPIMAYOFYSE-UHFFFAOYSA-N
MW332.30 g/mol
LogP5.63
Rot. Bonds7

About 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol

1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol (PubChem CID 58419084) has the molecular formula C11H16F8S and a molecular weight of 332.30 g/mol. Its IUPAC name is 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol.

Molecular Properties

Compound Name1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol
PubChem CID58419084
Molecular FormulaC11H16F8S
Molecular Weight332.30 g/mol
Exact Mass332.08
IUPAC Name1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol
SMILESCC(F)(CCCC(CCC(F)S)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16F8S/c1-9(13,11(17,18)19)6-2-3-7(10(14,15)16)4-5-8(12)20/h7-8,20H,2-6H2,1H3
InChIKeyBRWWPIMAYOFYSE-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.30
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol?
The IUPAC name of 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol (CID 58419084) is 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol.
What is the SMILES notation for 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol?
The canonical SMILES for 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol is CC(F)(CCCC(CCC(F)S)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol?
The InChIKey is BRWWPIMAYOFYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F8S/c1-9(13,11(17,18)19)6-2-3-7(10(14,15)16)4-5-8(12)20/h7-8,20H,2-6H2,1H3.
What are the key properties of 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol?
1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol has a molecular weight of 332.30 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,9,9,9-pentafluoro-8-methyl-4-(trifluoromethyl)nonane-1-thiol is sourced from PubChem (CID 58419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).