methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate

C9H10F3NO2S2 — CID 75430375

IUPACmethyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H10F3NO2S2/c1-15-7(14)3-2-4-16-8-13-6(5-17-8)9(10,11)12/h5H,2-4H2,1H3
InChIKeyLUONBWUTOXQPRR-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate

methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate (PubChem CID 75430375) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate
PubChem CID75430375
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Namemethyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H10F3NO2S2/c1-15-7(14)3-2-4-16-8-13-6(5-17-8)9(10,11)12/h5H,2-4H2,1H3
InChIKeyLUONBWUTOXQPRR-UHFFFAOYSA-N
XLogP3.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate (CID 75430375) is methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate is COC(=O)CCCSc1nc(C(F)(F)F)cs1.
What is the InChIKey of methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate?
The InChIKey is LUONBWUTOXQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c1-15-7(14)3-2-4-16-8-13-6(5-17-8)9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate?
methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate has a molecular weight of 285.31 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 75430375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).