4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid

C10H11F3O3S2 — CID 79140427

IUPAC4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCOCC(F)(F)F)cs1
InChIInChI=1S/C10H11F3O3S2/c11-10(12,13)6-16-2-1-3-17-7-4-8(9(14)15)18-5-7/h4-5H,1-3,6H2,(H,14,15)
InChIKeyLURQSZZAECGRHS-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.51
Rot. Bonds7

About 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid

4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79140427) has the molecular formula C10H11F3O3S2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79140427
Molecular FormulaC10H11F3O3S2
Molecular Weight300.32 g/mol
Exact Mass300.01
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCOCC(F)(F)F)cs1
InChIInChI=1S/C10H11F3O3S2/c11-10(12,13)6-16-2-1-3-17-7-4-8(9(14)15)18-5-7/h4-5H,1-3,6H2,(H,14,15)
InChIKeyLURQSZZAECGRHS-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenecarboxylic acid
CID 10700
5-(Methylsulfanyl)thiophene-2-carboxylic acid
CID 714372
Ethyl 2-thenoate
CID 76052
5-Fluorothiophene-2-carboxylic acid
CID 11804901
5-(Difluoromethyl)thiophene-2-carboxylic acid
CID 18938081
4-(Difluoromethyl)thiophene-2-carboxylic acid
CID 132091077
3-Fluoro-2-thiophenecarboxylic Acid
CID 819050
5-(Trifluoromethyl)thiophene-2-carboxylic acid
CID 2049051
3-(Allylsulfanyl)-2-thiophenecarboxylic acid
CID 2767041
Butyl 2-thenoate
CID 91997
(2-Thiophenecarboxylato)copper
CID 3825601
3-[(2-Methoxy-2-oxoethyl)sulfanyl]-2-thiophenecarboxylic acid
CID 2765063

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid (CID 79140427) is 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCCCOCC(F)(F)F)cs1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is LURQSZZAECGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S2/c11-10(12,13)6-16-2-1-3-17-7-4-8(9(14)15)18-5-7/h4-5H,1-3,6H2,(H,14,15).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79140427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).