(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol

C17H21FOS2 — CID 11438735

IUPAC(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol
SMILESC/C(=C\C(O)CCc1ccccc1)C(F)=C1SCCCS1
InChIInChI=1S/C17H21FOS2/c1-13(16(18)17-20-10-5-11-21-17)12-15(19)9-8-14-6-3-2-4-7-14/h2-4,6-7,12,15,19H,5,8-11H2,1H3/b13-12+
InChIKeyCAPAHDCATWOSBU-OUKQBFOZSA-N
MW324.49 g/mol
LogP4.94
Rot. Bonds5

About (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol

(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol (PubChem CID 11438735) has the molecular formula C17H21FOS2 and a molecular weight of 324.49 g/mol. Its IUPAC name is (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol.

Molecular Properties

Compound Name(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol
PubChem CID11438735
Molecular FormulaC17H21FOS2
Molecular Weight324.49 g/mol
Exact Mass324.10
IUPAC Name(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol
SMILESC/C(=C\C(O)CCc1ccccc1)C(F)=C1SCCCS1
InChIInChI=1S/C17H21FOS2/c1-13(16(18)17-20-10-5-11-21-17)12-15(19)9-8-14-6-3-2-4-7-14/h2-4,6-7,12,15,19H,5,8-11H2,1H3/b13-12+
InChIKeyCAPAHDCATWOSBU-OUKQBFOZSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol with MolForge

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Related Compounds

1-Phenyl-2-(methylthio)ethanol
CID 3014579
2-(1,3-Dithian-2-yl)-1-phenylethanol
CID 358342
1-Phenyl-2-(trifluoromethylsulfanyl)ethanol
CID 117588016
(2-Fluorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
CID 134878222
6-(1-Fluoro-2,2-diphenylethenyl)sulfanylhexan-1-ol
CID 176422311
(Z)-1-fluoro-1-phenylnon-1-en-3-ol
CID 177852186
(2-Methyl-[1,3]dithian-2-yl)phenylmethanol
CID 583621
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
[2-(1,3-Dithian-2-ylidenemethyl)-1,3-dithian-2-yl]-phenylmethanol
CID 14508421
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
(1R,2S)-2-tert-butylsulfanyl-1,3-diphenylpropan-1-ol
CID 15257346

Frequently Asked Questions

What is the IUPAC name of (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol?
The IUPAC name of (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol (CID 11438735) is (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol.
What is the SMILES notation for (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol?
The canonical SMILES for (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol is C/C(=C\C(O)CCc1ccccc1)C(F)=C1SCCCS1.
What is the InChIKey of (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol?
The InChIKey is CAPAHDCATWOSBU-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H21FOS2/c1-13(16(18)17-20-10-5-11-21-17)12-15(19)9-8-14-6-3-2-4-7-14/h2-4,6-7,12,15,19H,5,8-11H2,1H3/b13-12+.
What are the key properties of (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol?
(E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol has a molecular weight of 324.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(1,3-dithian-2-ylidene)-6-fluoro-5-methyl-1-phenylhex-4-en-3-ol is sourced from PubChem (CID 11438735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).