3-fluoro-6-(methylsulfanylmethyl)cyclohexene

C8H13FS — CID 163608875

IUPAC3-fluoro-6-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1C=CC(F)CC1
InChIInChI=1S/C8H13FS/c1-10-6-7-2-4-8(9)5-3-7/h2,4,7-8H,3,5-6H2,1H3
InChIKeyHEELWQVDFZYYMZ-UHFFFAOYSA-N
MW160.26 g/mol
LogP2.65
Rot. Bonds2

About 3-fluoro-6-(methylsulfanylmethyl)cyclohexene

3-fluoro-6-(methylsulfanylmethyl)cyclohexene (PubChem CID 163608875) has the molecular formula C8H13FS and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-fluoro-6-(methylsulfanylmethyl)cyclohexene.

Molecular Properties

Compound Name3-fluoro-6-(methylsulfanylmethyl)cyclohexene
PubChem CID163608875
Molecular FormulaC8H13FS
Molecular Weight160.26 g/mol
Exact Mass160.07
IUPAC Name3-fluoro-6-(methylsulfanylmethyl)cyclohexene
SMILESCSCC1C=CC(F)CC1
InChIInChI=1S/C8H13FS/c1-10-6-7-2-4-8(9)5-3-7/h2,4,7-8H,3,5-6H2,1H3
InChIKeyHEELWQVDFZYYMZ-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
(3R,4R)-3-fluoro-4-methylsulfanylcyclohexene
CID 15131262
(3R,6R)-3-fluoro-6-methylsulfanylcyclohexene
CID 15131263
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
CID 67802537
2-(2-Fluoronona-1,5-dien-4-yl)thietane
CID 91247320
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexene
CID 134474834
(Z)-5-fluoro-6-methyl-1-methylsulfanylhept-3-ene
CID 144197213
(4S)-2-(fluoromethyl)-4-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163447135
(2R)-2-(fluoromethyl)-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 163983028
3-Methyl-5-methylsulfanyl-1-(trifluoromethyl)cyclopentene
CID 166769025
1-Cyclohex-3-en-1-ylsulfanyl-3-(trifluoromethyl)cyclohexene
CID 167148447

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(methylsulfanylmethyl)cyclohexene?
The IUPAC name of 3-fluoro-6-(methylsulfanylmethyl)cyclohexene (CID 163608875) is 3-fluoro-6-(methylsulfanylmethyl)cyclohexene.
What is the SMILES notation for 3-fluoro-6-(methylsulfanylmethyl)cyclohexene?
The canonical SMILES for 3-fluoro-6-(methylsulfanylmethyl)cyclohexene is CSCC1C=CC(F)CC1.
What is the InChIKey of 3-fluoro-6-(methylsulfanylmethyl)cyclohexene?
The InChIKey is HEELWQVDFZYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FS/c1-10-6-7-2-4-8(9)5-3-7/h2,4,7-8H,3,5-6H2,1H3.
What are the key properties of 3-fluoro-6-(methylsulfanylmethyl)cyclohexene?
3-fluoro-6-(methylsulfanylmethyl)cyclohexene has a molecular weight of 160.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(methylsulfanylmethyl)cyclohexene is sourced from PubChem (CID 163608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).