2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane

C12H12F2OS — CID 153339147

IUPAC2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C#Cc1ccc(OC(F)F)c(C)c1
InChIInChI=1S/C12H12F2OS/c1-9-8-10(6-7-16(2)3)4-5-11(9)15-12(13)14/h4-5,8,12H,2H2,1,3H3
InChIKeyVASUJPPUWVXFFK-UHFFFAOYSA-N
MW242.29 g/mol
LogP3.24
Rot. Bonds2

About 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane

2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane (PubChem CID 153339147) has the molecular formula C12H12F2OS and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane
PubChem CID153339147
Molecular FormulaC12H12F2OS
Molecular Weight242.29 g/mol
Exact Mass242.06
IUPAC Name2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)C#Cc1ccc(OC(F)F)c(C)c1
InChIInChI=1S/C12H12F2OS/c1-9-8-10(6-7-16(2)3)4-5-11(9)15-12(13)14/h4-5,8,12H,2H2,1,3H3
InChIKeyVASUJPPUWVXFFK-UHFFFAOYSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-2-methyl-4-(2-methylsulfanylethynyl)benzene
CID 153339170
5-[3-[2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl]phenyl]pyrimidine
CID 153339172
1-(difluoromethoxy)-4-[2-[4-fluoro-3-(2-fluoroethoxy)phenyl]ethynyl]-2-methylbenzene
CID 86627692
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
1,4-bis(difluoromethoxy)-2-methylbenzene
CID 71140593
1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione
CID 159381431
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
1-(difluoromethoxy)-2-methyl-4-propan-2-ylsulfanylbenzene
CID 130358860
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
1,2-dichloro-4-(difluoromethoxy)-5-methylbenzene
CID 118812254
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl-trimethylsilane
CID 169162704

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane?
The IUPAC name of 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane (CID 153339147) is 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane is C=S(C)C#Cc1ccc(OC(F)F)c(C)c1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane?
The InChIKey is VASUJPPUWVXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2OS/c1-9-8-10(6-7-16(2)3)4-5-11(9)15-12(13)14/h4-5,8,12H,2H2,1,3H3.
What are the key properties of 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane?
2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane has a molecular weight of 242.29 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-methylphenyl]ethynyl-methyl-methylidene-λ4-sulfane is sourced from PubChem (CID 153339147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).