1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene

C11H13F3S — CID 170034196

IUPAC1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
SMILESCSc1c(C)c(F)c(C(C)C)c(F)c1F
InChIInChI=1S/C11H13F3S/c1-5(2)7-8(12)6(3)11(15-4)10(14)9(7)13/h5H,1-4H3
InChIKeyOIQVUIJNCPRZQS-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.26
Rot. Bonds2

About 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene

1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene (PubChem CID 170034196) has the molecular formula C11H13F3S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
PubChem CID170034196
Molecular FormulaC11H13F3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene
SMILESCSc1c(C)c(F)c(C(C)C)c(F)c1F
InChIInChI=1S/C11H13F3S/c1-5(2)7-8(12)6(3)11(15-4)10(14)9(7)13/h5H,1-4H3
InChIKeyOIQVUIJNCPRZQS-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3,6-bis[(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)sulfanyl]benzene
CID 135273031
1,2,4-trifluoro-3,5-di(propan-2-yl)-6-(2,3,5-trifluoro-4-methyl-6-propan-2-ylphenyl)benzene
CID 129035319
1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
1,2,4,5-tetrafluoro-3-propan-2-yl-6-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)-5-(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phenyl]benzene
CID 146564682
1-ethyl-2,3,5,6-tetrafluoro-4-propan-2-ylbenzene
CID 122480972
1,2,3,4,5,6,7-heptafluoro-8-propan-2-ylnaphthalene
CID 177120385
1,2,3-trifluoro-5-methyl-4-propan-2-yl-6-(trifluoromethyl)benzene
CID 175404259
(2,3,5,6-tetrafluoro-4-propan-2-ylphenyl)phosphonous acid
CID 176944093
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
1,2,4-trifluoro-3,5-dimethyl-6-(2,3,6-trifluoro-5-methyl-4-propan-2-ylphenyl)benzene
CID 155216101
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286
1,2,3,4,5-pentamethyl-6-propan-2-ylbenzene
CID 13359400

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene?
The IUPAC name of 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene (CID 170034196) is 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene.
What is the SMILES notation for 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene?
The canonical SMILES for 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene is CSc1c(C)c(F)c(C(C)C)c(F)c1F.
What is the InChIKey of 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene?
The InChIKey is OIQVUIJNCPRZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3S/c1-5(2)7-8(12)6(3)11(15-4)10(14)9(7)13/h5H,1-4H3.
What are the key properties of 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene?
1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene has a molecular weight of 234.29 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trifluoro-4-methyl-3-methylsulfanyl-6-propan-2-ylbenzene is sourced from PubChem (CID 170034196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).