7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene

C12H17FS — CID 70967274

IUPAC7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCC(C)SCC1=CC(C)(F)C=CC=C1
InChIInChI=1S/C12H17FS/c1-10(2)14-9-11-6-4-5-7-12(3,13)8-11/h4-8,10H,9H2,1-3H3
InChIKeyKWPZANLWUHVPCP-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.91
Rot. Bonds3

About 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene

7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene (PubChem CID 70967274) has the molecular formula C12H17FS and a molecular weight of 212.33 g/mol. Its IUPAC name is 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
PubChem CID70967274
Molecular FormulaC12H17FS
Molecular Weight212.33 g/mol
Exact Mass212.10
IUPAC Name7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCC(C)SCC1=CC(C)(F)C=CC=C1
InChIInChI=1S/C12H17FS/c1-10(2)14-9-11-6-4-5-7-12(3,13)8-11/h4-8,10H,9H2,1-3H3
InChIKeyKWPZANLWUHVPCP-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene (CID 70967274) is 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene is CC(C)SCC1=CC(C)(F)C=CC=C1.
What is the InChIKey of 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene?
The InChIKey is KWPZANLWUHVPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FS/c1-10(2)14-9-11-6-4-5-7-12(3,13)8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene?
7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene has a molecular weight of 212.33 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 70967274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).