1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene

C22H35F3OS — CID 162744388

IUPAC1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCOCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H35F3OS/c1-26-17-19-27-18-11-9-7-5-3-2-4-6-8-10-12-20-13-15-21(16-14-20)22(23,24)25/h13-16H,2-12,17-19H2,1H3
InChIKeyNRFOSKOXGGPTLW-UHFFFAOYSA-N
MW404.58 g/mol
LogP7.53
Rot. Bonds16

About 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene

1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene (PubChem CID 162744388) has the molecular formula C22H35F3OS and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene
PubChem CID162744388
Molecular FormulaC22H35F3OS
Molecular Weight404.58 g/mol
Exact Mass404.24
IUPAC Name1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene
SMILESCOCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H35F3OS/c1-26-17-19-27-18-11-9-7-5-3-2-4-6-8-10-12-20-13-15-21(16-14-20)22(23,24)25/h13-16H,2-12,17-19H2,1H3
InChIKeyNRFOSKOXGGPTLW-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 57.53
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

1,1,1-Trifluoro-3-[(4-methylphenyl)methylsulfanyl]propan-2-one
CID 76313034
3-[(4-Dodecylphenyl)methylsulfanyl]-1,1,1-trifluoropropan-2-one
CID 76316562
3-[4-(Trifluoromethyl)phenyl]-1,4-oxathiane
CID 10562499
S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate
CID 11369625
[(Z)-5,5,5-trifluoro-4-hexylsulfanylpent-3-enyl]benzene
CID 15259644
5-Methyl-3-[4-(trifluoromethyl)phenyl]-2,3-dihydrothiophene
CID 25185539
2-[4-(Trifluoromethyl)phenyl]thiolane
CID 134969348
4-(1,1-Difluoroethylsulfanyl)butylbenzene
CID 135080275
S-(2-phenylethyl) 2,2-difluoroethanethioate
CID 176437852
1-(2-Methylpropyl)-4-[1-(trifluoromethylsulfanyl)ethyl]benzene
CID 176438257
Benzylthioather
CID 121217266
3-Methoxypropylsulfanylmethylbenzene
CID 155183697

Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene (CID 162744388) is 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene is COCCSCCCCCCCCCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene?
The InChIKey is NRFOSKOXGGPTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3OS/c1-26-17-19-27-18-11-9-7-5-3-2-4-6-8-10-12-20-13-15-21(16-14-20)22(23,24)25/h13-16H,2-12,17-19H2,1H3.
What are the key properties of 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene?
1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene has a molecular weight of 404.58 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162744388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).