1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol

C6H9F5S — CID 88884235

IUPAC1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol
SMILESCCC(C)(S)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5S/c1-3-4(2,12)5(7,8)6(9,10)11/h12H,3H2,1-2H3
InChIKeyBNOPNKWGXKSNGP-UHFFFAOYSA-N
MW208.19 g/mol
LogP3.28
Rot. Bonds2

About 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol

1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol (PubChem CID 88884235) has the molecular formula C6H9F5S and a molecular weight of 208.19 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol
PubChem CID88884235
Molecular FormulaC6H9F5S
Molecular Weight208.19 g/mol
Exact Mass208.03
IUPAC Name1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol
SMILESCCC(C)(S)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H9F5S/c1-3-4(2,12)5(7,8)6(9,10)11/h12H,3H2,1-2H3
InChIKeyBNOPNKWGXKSNGP-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol?
The IUPAC name of 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol (CID 88884235) is 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol.
What is the SMILES notation for 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol?
The canonical SMILES for 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol is CCC(C)(S)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol?
The InChIKey is BNOPNKWGXKSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5S/c1-3-4(2,12)5(7,8)6(9,10)11/h12H,3H2,1-2H3.
What are the key properties of 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol?
1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol has a molecular weight of 208.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoro-3-methylpentane-3-thiol is sourced from PubChem (CID 88884235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).