1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene

C12H15F3OS — CID 23560315

IUPAC1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene
SMILESCCCOCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-2-7-16-8-9-17-11-5-3-10(4-6-11)12(13,14)15/h3-6H,2,7-9H2,1H3
InChIKeyTUUZGGWKKCHOKI-UHFFFAOYSA-N
MW264.31 g/mol
LogP4.22
Rot. Bonds6

About 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene

1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene (PubChem CID 23560315) has the molecular formula C12H15F3OS and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene
PubChem CID23560315
Molecular FormulaC12H15F3OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC Name1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene
SMILESCCCOCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-2-7-16-8-9-17-11-5-3-10(4-6-11)12(13,14)15/h3-6H,2,7-9H2,1H3
InChIKeyTUUZGGWKKCHOKI-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene 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

S-(4-Methylphenyl) ethanethioate
CID 82629
4-(Ethylthio)toluene
CID 136431
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
4-(Trifluoromethylthio)toluene
CID 2777908
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
3-(4-Tert-butylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 185197
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950
1,1,1-Trifluoro-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66465190
3-(2,4-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76327478
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzene
CID 2743786
Butyl p-tolyl sulfide
CID 304040
Propyl P-tolyl sulfide
CID 597180

Frequently Asked Questions

What is the IUPAC name of 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene (CID 23560315) is 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene is CCCOCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene?
The InChIKey is TUUZGGWKKCHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3OS/c1-2-7-16-8-9-17-11-5-3-10(4-6-11)12(13,14)15/h3-6H,2,7-9H2,1H3.
What are the key properties of 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene?
1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene has a molecular weight of 264.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propoxyethylsulfanyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 23560315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).