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

C11H19FOS2 — CID 139774215

IUPAC(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
SMILESOCCCC/C(F)=C\CC1SCCCS1
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/b10-5+
InChIKeyMZYHMSPUUAAULV-BJMVGYQFSA-N
MW250.40 g/mol
LogP3.59
Rot. Bonds6

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

(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol (PubChem CID 139774215) has the molecular formula C11H19FOS2 and a molecular weight of 250.40 g/mol. Its IUPAC name is (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol.

Molecular Properties

Compound Name(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
PubChem CID139774215
Molecular FormulaC11H19FOS2
Molecular Weight250.40 g/mol
Exact Mass250.09
IUPAC Name(E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol
SMILESOCCCC/C(F)=C\CC1SCCCS1
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/b10-5+
InChIKeyMZYHMSPUUAAULV-BJMVGYQFSA-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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Related Compounds

5-(1,3-Dithian-2-ylidene)pentan-1-ol
CID 101142389
7-(1,3-Dithia-2-cyclohexyl)-5-fluoro-5-heptenol
CID 54100099
[2-(4-Methylpent-3-enyl)-1,3-dithian-2-yl]methanol
CID 15059665

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The IUPAC name of (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol (CID 139774215) is (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol.
What is the SMILES notation for (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The canonical SMILES for (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol is OCCCC/C(F)=C\CC1SCCCS1.
What is the InChIKey of (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
The InChIKey is MZYHMSPUUAAULV-BJMVGYQFSA-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/b10-5+.
What are the key properties of (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol?
(E)-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 (E)-7-(1,3-dithian-2-yl)-5-fluorohept-5-en-1-ol is sourced from PubChem (CID 139774215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).