1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene

C11H12ClF3S — CID 122232643

IUPAC1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(SC(Cl)C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3S/c1-7(2)8-3-5-9(6-4-8)16-10(12)11(13,14)15/h3-7,10H,1-2H3
InChIKeyYCJCVQUAOXXOTO-UHFFFAOYSA-N
MW268.73 g/mol
LogP5.03
Rot. Bonds3

About 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene

1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene (PubChem CID 122232643) has the molecular formula C11H12ClF3S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene
PubChem CID122232643
Molecular FormulaC11H12ClF3S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(SC(Cl)C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3S/c1-7(2)8-3-5-9(6-4-8)16-10(12)11(13,14)15/h3-7,10H,1-2H3
InChIKeyYCJCVQUAOXXOTO-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Chloromethyl)-4-(methylthio)benzene
CID 70128
4-(Difluoromethylthio)toluene
CID 13297815
Chloromethyl p-Tolyl Sulfide
CID 1502059
1-Difluoromethylsulfanyl-4-(4-pentyl-cyclohexyl)-benzene
CID 19436550
Benzene, 1-methyl-4-[(2,2,2-trifluoroethyl)thio]-
CID 10703466
1-Tert-butyl-4-(trifluoromethyl)thiobenzene
CID 12834436
[(3,3,3-Trifluoro-1-propen-1-yl)thio]toluene
CID 16720496
4-(Difluoromethylthio)biphenyl
CID 18786407
beta,beta-Difluoro-4-(methylthio)styrene
CID 102110854
1-(Methylsulfanyl)-4-(propan-2-yl)benzene
CID 252314
1-(Chloromethyl)-4-((trifluoromethyl)sulfanyl)benzene
CID 2783164
1-(Chloromethyl)-4-(propan-2-ylsulfanyl)benzene
CID 71758680

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene?
The IUPAC name of 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene (CID 122232643) is 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene?
The canonical SMILES for 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene is CC(C)c1ccc(SC(Cl)C(F)(F)F)cc1.
What is the InChIKey of 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene?
The InChIKey is YCJCVQUAOXXOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3S/c1-7(2)8-3-5-9(6-4-8)16-10(12)11(13,14)15/h3-7,10H,1-2H3.
What are the key properties of 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene?
1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene has a molecular weight of 268.73 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene is sourced from PubChem (CID 122232643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).