Alpha-Terthienylmethanol
Basic information
- CAS
13059-93-3- Standard SMILES
OCc1ccc(-c2ccc(-c3cccs3)s2)s1- InChIKey
WAYZWWNNJZMQCQ-UHFFFAOYSA-N- Molecular formula
- C13H10OS3
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 277.98937846
Overview
antineoplastic from Eclipta prostrata; structure in first source
Names & identifiers
- Preferred name
- Alpha-Terthienylmethanol
- IUPAC
- [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol
- English name
- alpha-Terthienylmethal
- Molecular formula
- C13H10OS3
- Molecular weight
- 278.41
Names & synonyms
alpha-Terthienylmethanol[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanolDTXSID60332399(5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl)methanolRefChem:915572DTXCID0028349213059-93-3[2,2':5',2''-Terthiophene]-5-methanolalpha-Terthienylmethal2,2':5',2''-Terthien-5-ylmethanolCHEMBL90170-Terthienylmethanol
Show more names
α-Terthienylmethanol
5-Hydroxymethyl-2,2',2''-terthiophene; 5-Hydroxymethyl-alpha-terthienyl; 5-hydroxymethyl-2,2':5',2''-Terthiophene; [2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-.alpha.-T OHMe deriv.SCHEMBL498783[5-[5-(2-thienyl)-2-thienyl]-2-thienyl]methanolorb1684095WAYZWWNNJZMQCQ-UHFFFAOYSA-NHY-N2852BDBM50035705
Database identifiers
- CAS
13059-93-3- PubChem CID
- 454740
- DTXSID
DTXSID60332399- ChEMBL
CHEMBL90170- Nikkaji
- J564.458E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 150 · 150-151 °C(Solv: benzene (71-43-2))
- Boiling point
- 424.7 · 424.7±40.0 °C(Predicted)
- Density
- 1.376 · 1.376±0.06 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- powder
- pka
- 13.72 · 13.72±0.10(Predicted)
- color
- Yellow
Chemistry & industry
Applications
Usesα-Terthienylmethanol is a terthiophene isolated from the n-hexane fraction of E. prostrata. α-Terthienylmethanol has potent cytotoxic activity against human endometrial cancer cells (Hec1A and Ishikawa) (IC50
Related reactions
2 records
Compound notes
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