1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene

C18H27F3S — CID 59545391

IUPAC1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)SCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3S/c1-17(2,3)22-14-8-6-4-5-7-9-15-10-12-16(13-11-15)18(19,20)21/h10-13H,4-9,14H2,1-3H3
InChIKeySSVNXTWLBQRWHL-UHFFFAOYSA-N
MW332.47 g/mol
LogP6.73
Rot. Bonds8

About 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene

1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene (PubChem CID 59545391) has the molecular formula C18H27F3S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene
PubChem CID59545391
Molecular FormulaC18H27F3S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)SCCCCCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3S/c1-17(2,3)22-14-8-6-4-5-7-9-15-10-12-16(13-11-15)18(19,20)21/h10-13H,4-9,14H2,1-3H3
InChIKeySSVNXTWLBQRWHL-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
Benzene, [2-(methylthio)ethyl]-
CID 548384
((Ethylthio)methyl)benzene
CID 80431
Benzyl trifluoromethyl sulfide
CID 3782775
Sulfide, bis(4-methylbenzyl)-
CID 139416
1,3-Dithiolane, 2-methyl-2-(p-tolyl)-
CID 38773
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
Methyl[4-(trifluoromethyl)benzyl] sulfoxide
CID 102532950
1,1'-(Sulfanediyldi(ethane-1,1-diyl))dibenzene
CID 248893
Benzyl 1H,1H-heptafluorobutyl sulfide
CID 85760819

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene (CID 59545391) is 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene is CC(C)(C)SCCCCCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene?
The InChIKey is SSVNXTWLBQRWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3S/c1-17(2,3)22-14-8-6-4-5-7-9-15-10-12-16(13-11-15)18(19,20)21/h10-13H,4-9,14H2,1-3H3.
What are the key properties of 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene?
1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene has a molecular weight of 332.47 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butylsulfanylheptyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 59545391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).