5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene

C9H14F2S — CID 173055684

IUPAC5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
SMILESCSC1(C(F)F)CC=CC(C)C1
InChIInChI=1S/C9H14F2S/c1-7-4-3-5-9(6-7,12-2)8(10)11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLBMHSIJSCAJQTC-UHFFFAOYSA-N
MW192.27 g/mol
LogP3.34
Rot. Bonds2

About 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene

5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene (PubChem CID 173055684) has the molecular formula C9H14F2S and a molecular weight of 192.27 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene.

Molecular Properties

Compound Name5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
PubChem CID173055684
Molecular FormulaC9H14F2S
Molecular Weight192.27 g/mol
Exact Mass192.08
IUPAC Name5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene
SMILESCSC1(C(F)F)CC=CC(C)C1
InChIInChI=1S/C9H14F2S/c1-7-4-3-5-9(6-7,12-2)8(10)11/h3-4,7-8H,5-6H2,1-2H3
InChIKeyLBMHSIJSCAJQTC-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene?
The IUPAC name of 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene (CID 173055684) is 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene.
What is the SMILES notation for 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene?
The canonical SMILES for 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene is CSC1(C(F)F)CC=CC(C)C1.
What is the InChIKey of 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene?
The InChIKey is LBMHSIJSCAJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2S/c1-7-4-3-5-9(6-7,12-2)8(10)11/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene?
5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene has a molecular weight of 192.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-methyl-5-methylsulfanylcyclohexene is sourced from PubChem (CID 173055684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).