1-heptylsulfanyl-4-(trifluoromethyl)benzene

C14H19F3S — CID 167002826

IUPAC1-heptylsulfanyl-4-(trifluoromethyl)benzene
SMILESCCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3S/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15,16)17/h7-10H,2-6,11H2,1H3
InChIKeyHDMBQVOEEFVEOV-UHFFFAOYSA-N
MW276.37 g/mol
LogP5.77
Rot. Bonds7

About 1-heptylsulfanyl-4-(trifluoromethyl)benzene

1-heptylsulfanyl-4-(trifluoromethyl)benzene (PubChem CID 167002826) has the molecular formula C14H19F3S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-heptylsulfanyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-heptylsulfanyl-4-(trifluoromethyl)benzene
PubChem CID167002826
Molecular FormulaC14H19F3S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-heptylsulfanyl-4-(trifluoromethyl)benzene
SMILESCCCCCCCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3S/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15,16)17/h7-10H,2-6,11H2,1H3
InChIKeyHDMBQVOEEFVEOV-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.37
LogP ≤ 55.77
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

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
4-octadecylsulfanylpyridine
CID 177449547
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
nickel;octylsulfanylbenzene
CID 157277722
4-pentylsulfanylbenzenethiol
CID 69215525
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
CID 154202846
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930

Frequently Asked Questions

What is the IUPAC name of 1-heptylsulfanyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-heptylsulfanyl-4-(trifluoromethyl)benzene (CID 167002826) is 1-heptylsulfanyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-heptylsulfanyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-heptylsulfanyl-4-(trifluoromethyl)benzene is CCCCCCCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-heptylsulfanyl-4-(trifluoromethyl)benzene?
The InChIKey is HDMBQVOEEFVEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3S/c1-2-3-4-5-6-11-18-13-9-7-12(8-10-13)14(15,16)17/h7-10H,2-6,11H2,1H3.
What are the key properties of 1-heptylsulfanyl-4-(trifluoromethyl)benzene?
1-heptylsulfanyl-4-(trifluoromethyl)benzene has a molecular weight of 276.37 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptylsulfanyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167002826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).