methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate

C12H13F3O2S — CID 43378316

IUPACmethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2S/c1-17-11(16)6-3-7-18-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3
InChIKeyYUFWCOIGUJRJEO-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate

methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate (PubChem CID 43378316) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
PubChem CID43378316
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Namemethyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2S/c1-17-11(16)6-3-7-18-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3
InChIKeyYUFWCOIGUJRJEO-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
1-(4-bromobutylsulfanyl)-3-(trifluoromethyl)benzene
CID 43624662
3-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 60987003
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
1-(9-bromononylsulfanyl)-3-(trifluoromethyl)benzene
CID 105343453
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]propan-2-amine
CID 60683062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate (CID 43378316) is methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate is COC(=O)CCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate?
The InChIKey is YUFWCOIGUJRJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-17-11(16)6-3-7-18-10-5-2-4-9(8-10)12(13,14)15/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate?
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate has a molecular weight of 278.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 43378316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).