1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene

C24H39F3OS — CID 170688782

IUPAC1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene
SMILESCC(C)OCCCSCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H39F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-13,18-20H2,1-2H3
InChIKeyMEKJCZJZIWFQQM-UHFFFAOYSA-N
MW432.64 g/mol
LogP8.31
Rot. Bonds17

About 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene

1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene (PubChem CID 170688782) has the molecular formula C24H39F3OS and a molecular weight of 432.64 g/mol. Its IUPAC name is 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene
PubChem CID170688782
Molecular FormulaC24H39F3OS
Molecular Weight432.64 g/mol
Exact Mass432.27
IUPAC Name1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene
SMILESCC(C)OCCCSCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H39F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-13,18-20H2,1-2H3
InChIKeyMEKJCZJZIWFQQM-UHFFFAOYSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
(2S)-1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propan-2-ol
CID 25049747
Benzylthioather
CID 121217266
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
2-[2-(3,4-Difluorophenyl)-1,1-difluoroethyl]-5-propoxy-1,3-dithiane
CID 18344122
1-Octoxy-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-ol
CID 21423815
Ethyl (4-trifluoromethylbenzylthio)acetate
CID 54499618
1-(7-Tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene
CID 59545391
1-(7-Propan-2-ylsulfanylheptyl)-4-(trifluoromethyl)benzene
CID 59545654
1-(1-Propan-2-ylsulfanylethyl)-4-(trifluoromethyl)benzene
CID 59882029
1-(2-Methoxyethylsulfanylmethyl)-3-(trifluoromethyl)benzene
CID 141404914
1-(3-Propylsulfanylpropyl)-4-[3-(trifluoromethyl)but-3-enyl]benzene
CID 141946652

Frequently Asked Questions

What is the IUPAC name of 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene (CID 170688782) is 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene is CC(C)OCCCSCCCCCCCCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene?
The InChIKey is MEKJCZJZIWFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3OS/c1-21(2)28-18-12-20-29-19-11-9-7-5-3-4-6-8-10-13-22-14-16-23(17-15-22)24(25,26)27/h14-17,21H,3-13,18-20H2,1-2H3.
What are the key properties of 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene?
1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene has a molecular weight of 432.64 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 170688782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).