3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol

C7H5F11OS — CID 19771219

IUPAC3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol
SMILESFC(F)(F)C(F)(OC(F)(F)C(F)(F)CCS)C(F)(F)F
InChIInChI=1S/C7H5F11OS/c8-3(9,1-2-20)7(17,18)19-4(10,5(11,12)13)6(14,15)16/h20H,1-2H2
InChIKeyNSSQBKISOKDJOK-UHFFFAOYSA-N
MW346.16 g/mol
LogP4.34
Rot. Bonds5

About 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol

3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol (PubChem CID 19771219) has the molecular formula C7H5F11OS and a molecular weight of 346.16 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol
PubChem CID19771219
Molecular FormulaC7H5F11OS
Molecular Weight346.16 g/mol
Exact Mass345.99
IUPAC Name3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol
SMILESFC(F)(F)C(F)(OC(F)(F)C(F)(F)CCS)C(F)(F)F
InChIInChI=1S/C7H5F11OS/c8-3(9,1-2-20)7(17,18)19-4(10,5(11,12)13)6(14,15)16/h20H,1-2H2
InChIKeyNSSQBKISOKDJOK-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol?
The IUPAC name of 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol (CID 19771219) is 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol.
What is the SMILES notation for 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol?
The canonical SMILES for 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol is FC(F)(F)C(F)(OC(F)(F)C(F)(F)CCS)C(F)(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol?
The InChIKey is NSSQBKISOKDJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F11OS/c8-3(9,1-2-20)7(17,18)19-4(10,5(11,12)13)6(14,15)16/h20H,1-2H2.
What are the key properties of 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol?
3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol has a molecular weight of 346.16 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butane-1-thiol is sourced from PubChem (CID 19771219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).