6,6,7,7-tetrafluoroheptane-1-thiol

C7H12F4S — CID 145199822

IUPAC6,6,7,7-tetrafluoroheptane-1-thiol
SMILESFC(F)C(F)(F)CCCCCS
InChIInChI=1S/C7H12F4S/c8-6(9)7(10,11)4-2-1-3-5-12/h6,12H,1-5H2
InChIKeyWDEAOBUXVQOJKK-UHFFFAOYSA-N
MW204.23 g/mol
LogP3.38
Rot. Bonds6

About 6,6,7,7-tetrafluoroheptane-1-thiol

6,6,7,7-tetrafluoroheptane-1-thiol (PubChem CID 145199822) has the molecular formula C7H12F4S and a molecular weight of 204.23 g/mol. Its IUPAC name is 6,6,7,7-tetrafluoroheptane-1-thiol.

Molecular Properties

Compound Name6,6,7,7-tetrafluoroheptane-1-thiol
PubChem CID145199822
Molecular FormulaC7H12F4S
Molecular Weight204.23 g/mol
Exact Mass204.06
IUPAC Name6,6,7,7-tetrafluoroheptane-1-thiol
SMILESFC(F)C(F)(F)CCCCCS
InChIInChI=1S/C7H12F4S/c8-6(9)7(10,11)4-2-1-3-5-12/h6,12H,1-5H2
InChIKeyWDEAOBUXVQOJKK-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 53.38
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-tetrafluoroheptane-1-thiol?
The IUPAC name of 6,6,7,7-tetrafluoroheptane-1-thiol (CID 145199822) is 6,6,7,7-tetrafluoroheptane-1-thiol.
What is the SMILES notation for 6,6,7,7-tetrafluoroheptane-1-thiol?
The canonical SMILES for 6,6,7,7-tetrafluoroheptane-1-thiol is FC(F)C(F)(F)CCCCCS.
What is the InChIKey of 6,6,7,7-tetrafluoroheptane-1-thiol?
The InChIKey is WDEAOBUXVQOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F4S/c8-6(9)7(10,11)4-2-1-3-5-12/h6,12H,1-5H2.
What are the key properties of 6,6,7,7-tetrafluoroheptane-1-thiol?
6,6,7,7-tetrafluoroheptane-1-thiol has a molecular weight of 204.23 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7-tetrafluoroheptane-1-thiol is sourced from PubChem (CID 145199822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).