(3E)-6-fluoro-3-methylhepta-3,5-dienethial

C8H11FS — CID 123390603

IUPAC(3E)-6-fluoro-3-methylhepta-3,5-dienethial
SMILESCC(F)=C/C=C(\C)CC=S
InChIInChI=1S/C8H11FS/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,5H2,1-2H3/b7-3+,8-4?
InChIKeyDPGIESFQNQFMLK-OJQZMLLLSA-N
MW158.24 g/mol
LogP3.20
Rot. Bonds3

About (3E)-6-fluoro-3-methylhepta-3,5-dienethial

(3E)-6-fluoro-3-methylhepta-3,5-dienethial (PubChem CID 123390603) has the molecular formula C8H11FS and a molecular weight of 158.24 g/mol. Its IUPAC name is (3E)-6-fluoro-3-methylhepta-3,5-dienethial.

Molecular Properties

Compound Name(3E)-6-fluoro-3-methylhepta-3,5-dienethial
PubChem CID123390603
Molecular FormulaC8H11FS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Name(3E)-6-fluoro-3-methylhepta-3,5-dienethial
SMILESCC(F)=C/C=C(\C)CC=S
InChIInChI=1S/C8H11FS/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,5H2,1-2H3/b7-3+,8-4?
InChIKeyDPGIESFQNQFMLK-OJQZMLLLSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(1-Fluorobutyldisulfanyl)-2-methylpent-2-ene
CID 87565553
10-Fluoro-4,7-dimethyl-5lambda6-thiaspiro[4.5]deca-1(5),3,5(10),6,8-pentaene
CID 90896513
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
CID 91181752
2-Ethenylidene-4,6-difluorohepta-3,5-diene-1-thiol
CID 123538472
(E)-2-ethyl-4-fluoro-4-methylpent-2-ene-1-thiol
CID 130392781
[(2E,4Z)-2-ethenylhepta-2,4-dienyl] thiohypofluorite
CID 141824765
(3Z,5E)-5-(trifluoromethyl)hepta-3,5-diene-2-thione
CID 142006488
[(1E,3Z,5Z)-4-ethylhepta-1,3,5-trienyl] thiohypofluorite
CID 142113242
[(1E,3Z,5Z)-3,5-dimethylocta-1,3,5-trienyl] thiohypofluorite
CID 143597734
(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
CID 145039546
(3Z)-2-(fluoromethylsulfanyl)-5-methylhexa-1,3,5-triene
CID 145628249
(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol
CID 166932469

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-methylhepta-3,5-dienethial?
The IUPAC name of (3E)-6-fluoro-3-methylhepta-3,5-dienethial (CID 123390603) is (3E)-6-fluoro-3-methylhepta-3,5-dienethial.
What is the SMILES notation for (3E)-6-fluoro-3-methylhepta-3,5-dienethial?
The canonical SMILES for (3E)-6-fluoro-3-methylhepta-3,5-dienethial is CC(F)=C/C=C(\C)CC=S.
What is the InChIKey of (3E)-6-fluoro-3-methylhepta-3,5-dienethial?
The InChIKey is DPGIESFQNQFMLK-OJQZMLLLSA-N. The full InChI is InChI=1S/C8H11FS/c1-7(5-6-10)3-4-8(2)9/h3-4,6H,5H2,1-2H3/b7-3+,8-4?.
What are the key properties of (3E)-6-fluoro-3-methylhepta-3,5-dienethial?
(3E)-6-fluoro-3-methylhepta-3,5-dienethial has a molecular weight of 158.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-methylhepta-3,5-dienethial is sourced from PubChem (CID 123390603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).