1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene

C13H16F4S — CID 158109063

IUPAC1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCc1c(F)c(F)c(CSCC(C)(C)C)c(F)c1F
InChIInChI=1S/C13H16F4S/c1-7-9(14)11(16)8(12(17)10(7)15)5-18-6-13(2,3)4/h5-6H2,1-4H3
InChIKeyOYKRYBJMDRUNFM-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.83
Rot. Bonds3

About 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene

1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene (PubChem CID 158109063) has the molecular formula C13H16F4S and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
PubChem CID158109063
Molecular FormulaC13H16F4S
Molecular Weight280.33 g/mol
Exact Mass280.09
IUPAC Name1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCc1c(F)c(F)c(CSCC(C)(C)C)c(F)c1F
InChIInChI=1S/C13H16F4S/c1-7-9(14)11(16)8(12(17)10(7)15)5-18-6-13(2,3)4/h5-6H2,1-4H3
InChIKeyOYKRYBJMDRUNFM-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
CID 87128446
1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
CID 87154343
1,2,4,5-tetrafluoro-3-(fluoromethyl)-6-methylbenzene
CID 14423018
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
(2,3,5,6-tetrafluoro-4-methylphenyl)methanamine
CID 11183147
bis(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)methyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)boranuide
CID 158705249
tris(propan-1-ol);(2,3,5,6-tetrafluoro-4-methylphenyl)methanol;zirconium
CID 87558789
2,2-dimethyl-1-(methylsulfanylmethylsulfanyl)propane
CID 130862087
1,2,3,4,5,6,8-heptafluoro-7-methylnaphthalene
CID 3905536
4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methylamino]benzoic acid
CID 59116242
1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58718950

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene?
The IUPAC name of 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene (CID 158109063) is 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene is Cc1c(F)c(F)c(CSCC(C)(C)C)c(F)c1F.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene?
The InChIKey is OYKRYBJMDRUNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4S/c1-7-9(14)11(16)8(12(17)10(7)15)5-18-6-13(2,3)4/h5-6H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene?
1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene has a molecular weight of 280.33 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanylmethyl)-2,3,5,6-tetrafluoro-4-methylbenzene is sourced from PubChem (CID 158109063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).