7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene

C12H19FS — CID 134569707

IUPAC7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
SMILESCC1=CC(SCC(C)(C)F)CCC=C1
InChIInChI=1S/C12H19FS/c1-10-6-4-5-7-11(8-10)14-9-12(2,3)13/h4,6,8,11H,5,7,9H2,1-3H3
InChIKeyOPRXEIQTQAXXGK-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.13
Rot. Bonds3

About 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene

7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene (PubChem CID 134569707) has the molecular formula C12H19FS and a molecular weight of 214.35 g/mol. Its IUPAC name is 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
PubChem CID134569707
Molecular FormulaC12H19FS
Molecular Weight214.35 g/mol
Exact Mass214.12
IUPAC Name7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
SMILESCC1=CC(SCC(C)(C)F)CCC=C1
InChIInChI=1S/C12H19FS/c1-10-6-4-5-7-11(8-10)14-9-12(2,3)13/h4,6,8,11H,5,7,9H2,1-3H3
InChIKeyOPRXEIQTQAXXGK-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene?
The IUPAC name of 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene (CID 134569707) is 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene.
What is the SMILES notation for 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene?
The canonical SMILES for 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene is CC1=CC(SCC(C)(C)F)CCC=C1.
What is the InChIKey of 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene?
The InChIKey is OPRXEIQTQAXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FS/c1-10-6-4-5-7-11(8-10)14-9-12(2,3)13/h4,6,8,11H,5,7,9H2,1-3H3.
What are the key properties of 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene?
7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene has a molecular weight of 214.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene is sourced from PubChem (CID 134569707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).