1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene

C11H12ClF3S — CID 166584199

IUPAC1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene
SMILESCSc1cc(C(F)(F)F)cc(Cl)c1C(C)C
InChIInChI=1S/C11H12ClF3S/c1-6(2)10-8(12)4-7(11(13,14)15)5-9(10)16-3/h4-6H,1-3H3
InChIKeyNPNTXJIBWUMWQF-UHFFFAOYSA-N
MW268.73 g/mol
LogP5.20
Rot. Bonds2

About 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene

1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene (PubChem CID 166584199) has the molecular formula C11H12ClF3S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene
PubChem CID166584199
Molecular FormulaC11H12ClF3S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene
SMILESCSc1cc(C(F)(F)F)cc(Cl)c1C(C)C
InChIInChI=1S/C11H12ClF3S/c1-6(2)10-8(12)4-7(11(13,14)15)5-9(10)16-3/h4-6H,1-3H3
InChIKeyNPNTXJIBWUMWQF-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.73
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene (CID 166584199) is 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene is CSc1cc(C(F)(F)F)cc(Cl)c1C(C)C.
What is the InChIKey of 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene?
The InChIKey is NPNTXJIBWUMWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3S/c1-6(2)10-8(12)4-7(11(13,14)15)5-9(10)16-3/h4-6H,1-3H3.
What are the key properties of 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene?
1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene has a molecular weight of 268.73 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylsulfanyl-2-propan-2-yl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 166584199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).