1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol

C16H15F3O2S2 — CID 123944438

IUPAC1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol
SMILESCc1c2cc(C(O)CC(O)C(F)(F)F)sc2c(C)c2ccsc12
InChIInChI=1S/C16H15F3O2S2/c1-7-9-3-4-22-14(9)8(2)10-5-12(23-15(7)10)11(20)6-13(21)16(17,18)19/h3-5,11,13,20-21H,6H2,1-2H3
InChIKeyWXBGVQBPSFFZGE-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.08
Rot. Bonds3

About 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol

1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol (PubChem CID 123944438) has the molecular formula C16H15F3O2S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol.

Molecular Properties

Compound Name1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol
PubChem CID123944438
Molecular FormulaC16H15F3O2S2
Molecular Weight360.42 g/mol
Exact Mass360.05
IUPAC Name1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol
SMILESCc1c2cc(C(O)CC(O)C(F)(F)F)sc2c(C)c2ccsc12
InChIInChI=1S/C16H15F3O2S2/c1-7-9-3-4-22-14(9)8(2)10-5-12(23-15(7)10)11(20)6-13(21)16(17,18)19/h3-5,11,13,20-21H,6H2,1-2H3
InChIKeyWXBGVQBPSFFZGE-UHFFFAOYSA-N
XLogP5.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol?
The IUPAC name of 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol (CID 123944438) is 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol.
What is the SMILES notation for 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol?
The canonical SMILES for 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol is Cc1c2cc(C(O)CC(O)C(F)(F)F)sc2c(C)c2ccsc12.
What is the InChIKey of 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol?
The InChIKey is WXBGVQBPSFFZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2S2/c1-7-9-3-4-22-14(9)8(2)10-5-12(23-15(7)10)11(20)6-13(21)16(17,18)19/h3-5,11,13,20-21H,6H2,1-2H3.
What are the key properties of 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol?
1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol has a molecular weight of 360.42 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-diol is sourced from PubChem (CID 123944438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).