6,6,7,7,7-pentafluoroheptane-1-thiol

C7H11F5S — CID 164591030

IUPAC6,6,7,7,7-pentafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCCS
InChIInChI=1S/C7H11F5S/c8-6(9,7(10,11)12)4-2-1-3-5-13/h13H,1-5H2
InChIKeyFNITYBPGCYRKSW-UHFFFAOYSA-N
MW222.22 g/mol
LogP3.67
Rot. Bonds5

About 6,6,7,7,7-pentafluoroheptane-1-thiol

6,6,7,7,7-pentafluoroheptane-1-thiol (PubChem CID 164591030) has the molecular formula C7H11F5S and a molecular weight of 222.22 g/mol. Its IUPAC name is 6,6,7,7,7-pentafluoroheptane-1-thiol.

Molecular Properties

Compound Name6,6,7,7,7-pentafluoroheptane-1-thiol
PubChem CID164591030
Molecular FormulaC7H11F5S
Molecular Weight222.22 g/mol
Exact Mass222.05
IUPAC Name6,6,7,7,7-pentafluoroheptane-1-thiol
SMILESFC(F)(F)C(F)(F)CCCCCS
InChIInChI=1S/C7H11F5S/c8-6(9,7(10,11)12)4-2-1-3-5-13/h13H,1-5H2
InChIKeyFNITYBPGCYRKSW-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,7-pentafluoroheptane-1-thiol?
The IUPAC name of 6,6,7,7,7-pentafluoroheptane-1-thiol (CID 164591030) is 6,6,7,7,7-pentafluoroheptane-1-thiol.
What is the SMILES notation for 6,6,7,7,7-pentafluoroheptane-1-thiol?
The canonical SMILES for 6,6,7,7,7-pentafluoroheptane-1-thiol is FC(F)(F)C(F)(F)CCCCCS.
What is the InChIKey of 6,6,7,7,7-pentafluoroheptane-1-thiol?
The InChIKey is FNITYBPGCYRKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5S/c8-6(9,7(10,11)12)4-2-1-3-5-13/h13H,1-5H2.
What are the key properties of 6,6,7,7,7-pentafluoroheptane-1-thiol?
6,6,7,7,7-pentafluoroheptane-1-thiol has a molecular weight of 222.22 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,7-pentafluoroheptane-1-thiol is sourced from PubChem (CID 164591030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).