1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol

C5H5F7S — CID 142693968

IUPAC1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol
SMILESCC(C(F)(F)F)C(F)(F)C(F)(F)S
InChIInChI=1S/C5H5F7S/c1-2(4(8,9)10)3(6,7)5(11,12)13/h2,13H,1H3
InChIKeyHWRPWWROZJRZSD-UHFFFAOYSA-N
MW230.15 g/mol
LogP3.34
Rot. Bonds2

About 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol

1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol (PubChem CID 142693968) has the molecular formula C5H5F7S and a molecular weight of 230.15 g/mol. Its IUPAC name is 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol.

Molecular Properties

Compound Name1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol
PubChem CID142693968
Molecular FormulaC5H5F7S
Molecular Weight230.15 g/mol
Exact Mass230.00
IUPAC Name1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol
SMILESCC(C(F)(F)F)C(F)(F)C(F)(F)S
InChIInChI=1S/C5H5F7S/c1-2(4(8,9)10)3(6,7)5(11,12)13/h2,13H,1H3
InChIKeyHWRPWWROZJRZSD-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 53.34
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 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol?
The IUPAC name of 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol (CID 142693968) is 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol.
What is the SMILES notation for 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol?
The canonical SMILES for 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol is CC(C(F)(F)F)C(F)(F)C(F)(F)S.
What is the InChIKey of 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol?
The InChIKey is HWRPWWROZJRZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7S/c1-2(4(8,9)10)3(6,7)5(11,12)13/h2,13H,1H3.
What are the key properties of 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol?
1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol has a molecular weight of 230.15 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,4,4,4-heptafluoro-3-methylbutane-1-thiol is sourced from PubChem (CID 142693968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).