(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol

C8H13FOS2 — CID 22845811

IUPAC(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
SMILESOC/C(F)=C\CC1SCCCS1
InChIInChI=1S/C8H13FOS2/c9-7(6-10)2-3-8-11-4-1-5-12-8/h2,8,10H,1,3-6H2/b7-2+
InChIKeyUNSVSWDPKZHLKB-FARCUNLSSA-N
MW208.32 g/mol
LogP2.42
Rot. Bonds3

About (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol

(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22845811) has the molecular formula C8H13FOS2 and a molecular weight of 208.32 g/mol. Its IUPAC name is (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
PubChem CID22845811
Molecular FormulaC8H13FOS2
Molecular Weight208.32 g/mol
Exact Mass208.04
IUPAC Name(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol
SMILESOC/C(F)=C\CC1SCCCS1
InChIInChI=1S/C8H13FOS2/c9-7(6-10)2-3-8-11-4-1-5-12-8/h2,8,10H,1,3-6H2/b7-2+
InChIKeyUNSVSWDPKZHLKB-FARCUNLSSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol?
The IUPAC name of (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol (CID 22845811) is (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol.
What is the SMILES notation for (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol?
The canonical SMILES for (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol is OC/C(F)=C\CC1SCCCS1.
What is the InChIKey of (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol?
The InChIKey is UNSVSWDPKZHLKB-FARCUNLSSA-N. The full InChI is InChI=1S/C8H13FOS2/c9-7(6-10)2-3-8-11-4-1-5-12-8/h2,8,10H,1,3-6H2/b7-2+.
What are the key properties of (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol?
(E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 208.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-dithian-2-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).