1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene

C8H11FS — CID 171806626

IUPAC1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1=C(F)CCC=C1
InChIInChI=1S/C8H11FS/c1-10-6-7-4-2-3-5-8(7)9/h2,4H,3,5-6H2,1H3
InChIKeyUFWSJSLHFMYMSE-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.92
Rot. Bonds2

About 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene

1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 171806626) has the molecular formula C8H11FS and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID171806626
Molecular FormulaC8H11FS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Name1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1=C(F)CCC=C1
InChIInChI=1S/C8H11FS/c1-10-6-7-4-2-3-5-8(7)9/h2,4H,3,5-6H2,1H3
InChIKeyUFWSJSLHFMYMSE-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4aH-benzo[c]thiochromene
CID 18539628
7,7a-Dihydrobenzothiophen
CID 21584106
Cyclohexa[b]thiopyran
CID 57195514
dimethyl-2H-thiopyran
CID 129890696
1-(Fluoromethylsulfanyl)cyclohexa-1,3-diene
CID 17802282
1-Methylsulfanyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 20080613
6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
1-Fluoro-4-methylsulfanylcyclohexa-1,3-diene
CID 23220243
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(6S)-6-(fluoromethyl)-3,6-dimethyl-5H-1-benzothiophene
CID 89233480

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 171806626) is 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene is CSCC1=C(F)CCC=C1.
What is the InChIKey of 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is UFWSJSLHFMYMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FS/c1-10-6-7-4-2-3-5-8(7)9/h2,4H,3,5-6H2,1H3.
What are the key properties of 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 158.24 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 171806626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).