1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene

C13H17F3OS — CID 71429774

IUPAC1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)SCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3OS/c1-10(2)18-8-4-7-17-12-6-3-5-11(9-12)13(14,15)16/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyQWJFDGCQAMEAGB-UHFFFAOYSA-N
MW278.34 g/mol
LogP4.62
Rot. Bonds6

About 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene

1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene (PubChem CID 71429774) has the molecular formula C13H17F3OS and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
PubChem CID71429774
Molecular FormulaC13H17F3OS
Molecular Weight278.34 g/mol
Exact Mass278.10
IUPAC Name1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)SCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3OS/c1-10(2)18-8-4-7-17-12-6-3-5-11(9-12)13(14,15)16/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyQWJFDGCQAMEAGB-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-propan-2-ylsulfanylpropoxy)-3-(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

1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
3-propan-2-ylsulfanylpropoxybenzene
CID 30619859
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
1-[(Z)-5-methyl-4-propan-2-ylhept-5-enoxy]-3-(trifluoromethyl)benzene
CID 145018578
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
4-[3-(trifluoromethyl)phenoxy]butanal
CID 175942247
2,2-dimethyl-5-[3-(trifluoromethyl)phenoxy]pentan-1-amine
CID 65256118
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene (CID 71429774) is 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene is CC(C)SCCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene?
The InChIKey is QWJFDGCQAMEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3OS/c1-10(2)18-8-4-7-17-12-6-3-5-11(9-12)13(14,15)16/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene?
1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene has a molecular weight of 278.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylsulfanylpropoxy)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 71429774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).