4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene

C21H25F3OS2 — CID 67893927

IUPAC4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
SMILESCCCSc1cc(OCCCSC(C)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C21H25F3OS2/c1-3-13-27-20-15-18(10-11-19(20)21(22,23)24)25-12-7-14-26-16(2)17-8-5-4-6-9-17/h4-6,8-11,15-16H,3,7,12-14H2,1-2H3
InChIKeyMLNHNGGMJBIWNH-UHFFFAOYSA-N
MW414.56 g/mol
LogP7.47
Rot. Bonds10

About 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene

4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene (PubChem CID 67893927) has the molecular formula C21H25F3OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
PubChem CID67893927
Molecular FormulaC21H25F3OS2
Molecular Weight414.56 g/mol
Exact Mass414.13
IUPAC Name4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
SMILESCCCSc1cc(OCCCSC(C)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C21H25F3OS2/c1-3-13-27-20-15-18(10-11-19(20)21(22,23)24)25-12-7-14-26-16(2)17-8-5-4-6-9-17/h4-6,8-11,15-16H,3,7,12-14H2,1-2H3
InChIKeyMLNHNGGMJBIWNH-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene (CID 67893927) is 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene is CCCSc1cc(OCCCSC(C)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene?
The InChIKey is MLNHNGGMJBIWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3OS2/c1-3-13-27-20-15-18(10-11-19(20)21(22,23)24)25-12-7-14-26-16(2)17-8-5-4-6-9-17/h4-6,8-11,15-16H,3,7,12-14H2,1-2H3.
What are the key properties of 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene?
4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene has a molecular weight of 414.56 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 67893927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).