3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol

C11H11F11OS — CID 10916370

IUPAC3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol
SMILESOC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSC1
InChIInChI=1S/C11H11F11OS/c12-7(13,2-1-6(23)3-4-24-5-6)8(14,15)9(16,17)10(18,19)11(20,21)22/h23H,1-5H2
InChIKeyRMNHRUKGWBINSA-UHFFFAOYSA-N
MW400.25 g/mol
LogP4.74
Rot. Bonds6

About 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol

3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol (PubChem CID 10916370) has the molecular formula C11H11F11OS and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol
PubChem CID10916370
Molecular FormulaC11H11F11OS
Molecular Weight400.25 g/mol
Exact Mass400.04
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol
SMILESOC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSC1
InChIInChI=1S/C11H11F11OS/c12-7(13,2-1-6(23)3-4-24-5-6)8(14,15)9(16,17)10(18,19)11(20,21)22/h23H,1-5H2
InChIKeyRMNHRUKGWBINSA-UHFFFAOYSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol (CID 10916370) is 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol is OC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCSC1.
What is the InChIKey of 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol?
The InChIKey is RMNHRUKGWBINSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F11OS/c12-7(13,2-1-6(23)3-4-24-5-6)8(14,15)9(16,17)10(18,19)11(20,21)22/h23H,1-5H2.
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol?
3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol has a molecular weight of 400.25 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiolan-3-ol is sourced from PubChem (CID 10916370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).