1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene

C11H13F3S — CID 18741256

IUPAC1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCC(C)c1ccccc1SCC(F)(F)F
InChIInChI=1S/C11H13F3S/c1-8(2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyBEKSGMYZCAZXMO-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.46
Rot. Bonds3

About 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene

1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 18741256) has the molecular formula C11H13F3S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID18741256
Molecular FormulaC11H13F3S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCC(C)c1ccccc1SCC(F)(F)F
InChIInChI=1S/C11H13F3S/c1-8(2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyBEKSGMYZCAZXMO-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene (CID 18741256) is 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene is CC(C)c1ccccc1SCC(F)(F)F.
What is the InChIKey of 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is BEKSGMYZCAZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3S/c1-8(2)9-5-3-4-6-10(9)15-7-11(12,13)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene?
1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 234.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 18741256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).