7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol

C11H19FOS2 — CID 54100099

IUPAC7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
SMILESOCCCCC(F)=CCC1SCCCS1
InChIInChI=1S/C11H19FOS2/c12-10(4-1-2-7-13)5-6-11-14-8-3-9-15-11/h5,11,13H,1-4,6-9H2
InChIKeyMZYHMSPUUAAULV-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.59
Rot. Bonds6

About 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol

7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol (PubChem CID 54100099) has the molecular formula C11H19FOS2 and a molecular weight of 250.40 g/mol. Its IUPAC name is 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol.

Molecular Properties

Compound Name7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
PubChem CID54100099
Molecular FormulaC11H19FOS2
Molecular Weight250.40 g/mol
Exact Mass250.09
IUPAC Name7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
SMILESOCCCCC(F)=CCC1SCCCS1
InChIInChI=1S/C11H19FOS2/c12-10(4-1-2-7-13)5-6-11-14-8-3-9-15-11/h5,11,13H,1-4,6-9H2
InChIKeyMZYHMSPUUAAULV-UHFFFAOYSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The IUPAC name of 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol (CID 54100099) is 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol.
What is the SMILES notation for 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The canonical SMILES for 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol is OCCCCC(F)=CCC1SCCCS1.
What is the InChIKey of 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The InChIKey is MZYHMSPUUAAULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FOS2/c12-10(4-1-2-7-13)5-6-11-14-8-3-9-15-11/h5,11,13H,1-4,6-9H2.
What are the key properties of 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol has a molecular weight of 250.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol is sourced from PubChem (CID 54100099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).