1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene

C8H11FOS — CID 163868099

IUPAC1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=C(F)CC(SC)C=C1
InChIInChI=1S/C8H11FOS/c1-10-8-4-3-6(11-2)5-7(8)9/h3-4,6H,5H2,1-2H3
InChIKeyPIKSFVMTSBHWFJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.51
Rot. Bonds2

About 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene

1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene (PubChem CID 163868099) has the molecular formula C8H11FOS and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene
PubChem CID163868099
Molecular FormulaC8H11FOS
Molecular Weight174.24 g/mol
Exact Mass174.05
IUPAC Name1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene
SMILESCOC1=C(F)CC(SC)C=C1
InChIInChI=1S/C8H11FOS/c1-10-8-4-3-6(11-2)5-7(8)9/h3-4,6H,5H2,1-2H3
InChIKeyPIKSFVMTSBHWFJ-UHFFFAOYSA-N
XLogP2.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene (CID 163868099) is 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene is COC1=C(F)CC(SC)C=C1.
What is the InChIKey of 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene?
The InChIKey is PIKSFVMTSBHWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FOS/c1-10-8-4-3-6(11-2)5-7(8)9/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene?
1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene has a molecular weight of 174.24 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methoxy-5-methylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 163868099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).