1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene

C11H13F3S — CID 152973015

IUPAC1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
SMILESCCCSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3S/c1-2-7-15-8-9-3-5-10(6-4-9)11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyUSVYUPWEQMWAHB-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.35
Rot. Bonds4

About 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene

1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene (PubChem CID 152973015) has the molecular formula C11H13F3S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
PubChem CID152973015
Molecular FormulaC11H13F3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
SMILESCCCSCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3S/c1-2-7-15-8-9-3-5-10(6-4-9)11(12,13)14/h3-6H,2,7-8H2,1H3
InChIKeyUSVYUPWEQMWAHB-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.35
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

[4-(trifluoromethyl)phenyl]methylsulfanylmethanethiol
CID 170066033
1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 65129885
2-methyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propan-2-amine
CID 66224015
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059
1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
2-ethylsulfanyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 47124469
[4-(trifluoromethyl)phenyl]methylsulfanyl-[2-[[4-(trifluoromethyl)phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanyl]methanethione
CID 101464132
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-[bis(4-ethylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 142535811
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198

Frequently Asked Questions

What is the IUPAC name of 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene (CID 152973015) is 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene is CCCSCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene?
The InChIKey is USVYUPWEQMWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3S/c1-2-7-15-8-9-3-5-10(6-4-9)11(12,13)14/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene?
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene has a molecular weight of 234.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 152973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).