1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene

C11H12ClF3S — CID 123417086

IUPAC1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene
SMILESCCC(Cc1cccc(Cl)c1)SC(F)(F)F
InChIInChI=1S/C11H12ClF3S/c1-2-10(16-11(13,14)15)7-8-4-3-5-9(12)6-8/h3-6,10H,2,7H2,1H3
InChIKeyLLVFCEGZAXAPEG-UHFFFAOYSA-N
MW268.73 g/mol
LogP4.91
Rot. Bonds4

About 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene

1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene (PubChem CID 123417086) has the molecular formula C11H12ClF3S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene
PubChem CID123417086
Molecular FormulaC11H12ClF3S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene
SMILESCCC(Cc1cccc(Cl)c1)SC(F)(F)F
InChIInChI=1S/C11H12ClF3S/c1-2-10(16-11(13,14)15)7-8-4-3-5-9(12)6-8/h3-6,10H,2,7H2,1H3
InChIKeyLLVFCEGZAXAPEG-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(3-chlorophenyl)pentane-2,3-diol
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1-chloro-3-(3-chloro-2-ethylbutyl)benzene
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1-(3-chlorophenyl)-N-ethyl-4,4,4-trifluorobutan-2-amine
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2-(3-chlorophenyl)-N-ethyl-1-(2,4,6-trifluorophenyl)ethanamine
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1-chloro-3-(3-chloro-2-methylpropyl)benzene
CID 64665246
[1-(3-chlorophenyl)-3-ethylpentan-2-yl]hydrazine
CID 105194822
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene
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1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene?
The IUPAC name of 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene (CID 123417086) is 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene.
What is the SMILES notation for 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene?
The canonical SMILES for 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene is CCC(Cc1cccc(Cl)c1)SC(F)(F)F.
What is the InChIKey of 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene?
The InChIKey is LLVFCEGZAXAPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3S/c1-2-10(16-11(13,14)15)7-8-4-3-5-9(12)6-8/h3-6,10H,2,7H2,1H3.
What are the key properties of 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene?
1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene has a molecular weight of 268.73 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(trifluoromethylsulfanyl)butyl]benzene is sourced from PubChem (CID 123417086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).