4-chloro-7-fluorooct-6-ene-3-thione

C8H12ClFS — CID 123609692

IUPAC4-chloro-7-fluorooct-6-ene-3-thione
SMILESCCC(=S)C(Cl)CC=C(C)F
InChIInChI=1S/C8H12ClFS/c1-3-8(11)7(9)5-4-6(2)10/h4,7H,3,5H2,1-2H3
InChIKeyRQBGJNQMLQRQJF-UHFFFAOYSA-N
MW194.70 g/mol
LogP3.64
Rot. Bonds4

About 4-chloro-7-fluorooct-6-ene-3-thione

4-chloro-7-fluorooct-6-ene-3-thione (PubChem CID 123609692) has the molecular formula C8H12ClFS and a molecular weight of 194.70 g/mol. Its IUPAC name is 4-chloro-7-fluorooct-6-ene-3-thione.

Molecular Properties

Compound Name4-chloro-7-fluorooct-6-ene-3-thione
PubChem CID123609692
Molecular FormulaC8H12ClFS
Molecular Weight194.70 g/mol
Exact Mass194.03
IUPAC Name4-chloro-7-fluorooct-6-ene-3-thione
SMILESCCC(=S)C(Cl)CC=C(C)F
InChIInChI=1S/C8H12ClFS/c1-3-8(11)7(9)5-4-6(2)10/h4,7H,3,5H2,1-2H3
InChIKeyRQBGJNQMLQRQJF-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-fluoro-5-methylhept-2-ene
CID 89043043
2-chloro-5-methyl-6-oxohex-4-enoic acid
CID 150432713
5-chloro-2,6-dimethylocta-2,6-diene
CID 71325447
(2E,5Z)-2,5-difluoro-6-methylocta-2,5-diene
CID 142010132
1,3-difluorobut-2-ene
CID 157259439
2-chloro-5-methylhex-4-enoic acid
CID 88706204
(E)-5-ethenyl-2-fluoro-6,7-dimethyloct-2-ene
CID 139479459
(E)-N-(2-chloropropyl)hex-3-en-3-amine
CID 129055678
(2E)-2-fluoro-6-methylhepta-2,5-diene
CID 143576133
4-methylhexane-3-thione
CID 145030562
5,5-difluoro-2-methylpent-2-enal;2,5,5-trifluoropent-2-enal
CID 159692131
(2E,4Z)-2,4-difluoro-5-methylhepta-2,4-diene
CID 144768900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluorooct-6-ene-3-thione?
The IUPAC name of 4-chloro-7-fluorooct-6-ene-3-thione (CID 123609692) is 4-chloro-7-fluorooct-6-ene-3-thione.
What is the SMILES notation for 4-chloro-7-fluorooct-6-ene-3-thione?
The canonical SMILES for 4-chloro-7-fluorooct-6-ene-3-thione is CCC(=S)C(Cl)CC=C(C)F.
What is the InChIKey of 4-chloro-7-fluorooct-6-ene-3-thione?
The InChIKey is RQBGJNQMLQRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFS/c1-3-8(11)7(9)5-4-6(2)10/h4,7H,3,5H2,1-2H3.
What are the key properties of 4-chloro-7-fluorooct-6-ene-3-thione?
4-chloro-7-fluorooct-6-ene-3-thione has a molecular weight of 194.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluorooct-6-ene-3-thione is sourced from PubChem (CID 123609692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).