2-[4-(trifluoromethylsulfanyl)phenyl]butanoate

C11H10F3O2S- — CID 154413095

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCCC(C(=O)[O-])c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-2-9(10(15)16)7-3-5-8(6-4-7)17-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)/p-1
InChIKeyPTBIVRMXTMPHBJ-UHFFFAOYSA-M
MW263.26 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate

2-[4-(trifluoromethylsulfanyl)phenyl]butanoate (PubChem CID 154413095) has the molecular formula C11H10F3O2S- and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
PubChem CID154413095
Molecular FormulaC11H10F3O2S-
Molecular Weight263.26 g/mol
Exact Mass263.04
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
SMILESCCC(C(=O)[O-])c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-2-9(10(15)16)7-3-5-8(6-4-7)17-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)/p-1
InChIKeyPTBIVRMXTMPHBJ-UHFFFAOYSA-M
XLogP2.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
CID 67794201
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
CID 121491967
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 61002762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate (CID 154413095) is 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate is CCC(C(=O)[O-])c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
The InChIKey is PTBIVRMXTMPHBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3O2S/c1-2-9(10(15)16)7-3-5-8(6-4-7)17-11(12,13)14/h3-6,9H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate?
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate has a molecular weight of 263.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]butanoate is sourced from PubChem (CID 154413095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).