1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene

C10H11F3S — CID 59855799

IUPAC1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene
SMILESCC(C)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H11F3S/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-7H,1-2H3
InChIKeySIOATLVPIRJADK-UHFFFAOYSA-N
MW220.26 g/mol
LogP4.42
Rot. Bonds2

About 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene

1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene (PubChem CID 59855799) has the molecular formula C10H11F3S and a molecular weight of 220.26 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene
PubChem CID59855799
Molecular FormulaC10H11F3S
Molecular Weight220.26 g/mol
Exact Mass220.05
IUPAC Name1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene
SMILESCC(C)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C10H11F3S/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-7H,1-2H3
InChIKeySIOATLVPIRJADK-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 21005
4-(Trifluoromethylthio)toluene
CID 2777908
Benzene, 1-(ethylthio)-3-methyl-
CID 141922
2-Trifluoromethylthioanisole
CID 2760783
Benzene, 1-methyl-3-(2-propenylthio)-
CID 97311
(4'-Fluorobiphenyl-4-yl)(methyl)sulfane
CID 16086871
(4'-Fluorobiphenyl-3-yl)(methyl)sulfane
CID 44392656
1-Difluoromethylsulfanyl-4-(4-pentyl-cyclohexyl)-benzene
CID 19436550
3-Trifluoromethylthioanisole
CID 2760784
Trifluoromethyl 4-(trifluoromethyl)phenyl sulfide
CID 10220517
Benzene, 1-methyl-4-[(2,2,2-trifluoroethyl)thio]-
CID 10703466
2-(Trifluoromethylthio)biphenyl
CID 10923065

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene (CID 59855799) is 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene is CC(C)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is SIOATLVPIRJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3S/c1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-7H,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene?
1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 220.26 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 59855799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).