1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene

C11H10F2OS — CID 153339170

IUPAC1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1ccc(OC(F)F)c(C)c1
InChIInChI=1S/C11H10F2OS/c1-8-7-9(5-6-15-2)3-4-10(8)14-11(12)13/h3-4,7,11H,1-2H3
InChIKeyNCJVDHNWYJIJHZ-UHFFFAOYSA-N
MW228.26 g/mol
LogP3.27
Rot. Bonds2

About 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene

1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene (PubChem CID 153339170) has the molecular formula C11H10F2OS and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene
PubChem CID153339170
Molecular FormulaC11H10F2OS
Molecular Weight228.26 g/mol
Exact Mass228.04
IUPAC Name1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1ccc(OC(F)F)c(C)c1
InChIInChI=1S/C11H10F2OS/c1-8-7-9(5-6-15-2)3-4-10(8)14-11(12)13/h3-4,7,11H,1-2H3
InChIKeyNCJVDHNWYJIJHZ-UHFFFAOYSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene?
The IUPAC name of 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene (CID 153339170) is 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene?
The canonical SMILES for 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene is CSC#Cc1ccc(OC(F)F)c(C)c1.
What is the InChIKey of 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene?
The InChIKey is NCJVDHNWYJIJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2OS/c1-8-7-9(5-6-15-2)3-4-10(8)14-11(12)13/h3-4,7,11H,1-2H3.
What are the key properties of 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene?
1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene has a molecular weight of 228.26 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene is sourced from PubChem (CID 153339170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).