1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol

C20H16O2S — CID 2833041

IUPAC1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol
SMILESOC(C#CC(O)(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C20H16O2S/c21-18(19-12-7-15-23-19)13-14-20(22,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,18,21-22H
InChIKeyYTAFGVXSKYABBM-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.72
Rot. Bonds3

About 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol

1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol (PubChem CID 2833041) has the molecular formula C20H16O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol.

Molecular Properties

Compound Name1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol
PubChem CID2833041
Molecular FormulaC20H16O2S
Molecular Weight320.41 g/mol
Exact Mass320.09
IUPAC Name1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol
SMILESOC(C#CC(O)(c1ccccc1)c1ccccc1)c1cccs1
InChIInChI=1S/C20H16O2S/c21-18(19-12-7-15-23-19)13-14-20(22,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,18,21-22H
InChIKeyYTAFGVXSKYABBM-UHFFFAOYSA-N
XLogP3.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzothiophen-3-ylmethanol
CID 2776342
Phenyl(2-thienyl)methanol
CID 2741016
Diphenyl(thiophen-2-yl)methanol
CID 315631
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene
CID 5460102
(5-(Phenylethynyl)thiophen-2-yl)methanol
CID 2822242
Diphenyl(thiophen-3-yl)methanol
CID 315629
Uxwxnuleokqdqj-uhfffaoysa-
CID 21680490
{4-[2-(4-Fluoro-phenyl)-thiophen-3-yl]-phenyl}-methanol
CID 10424013
(1S)-1-(1-benzothiophen-3-yl)ethan-1-ol
CID 25128401
(2-(Thiophen-2-yl)phenyl)methanol
CID 2795559
Oxan-4-yl-phenyl-thiophen-2-ylmethanol
CID 127053133
Cambridge id 5616753
CID 2855863

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol?
The IUPAC name of 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol (CID 2833041) is 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol.
What is the SMILES notation for 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol?
The canonical SMILES for 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol is OC(C#CC(O)(c1ccccc1)c1ccccc1)c1cccs1.
What is the InChIKey of 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol?
The InChIKey is YTAFGVXSKYABBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S/c21-18(19-12-7-15-23-19)13-14-20(22,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,18,21-22H.
What are the key properties of 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol?
1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol has a molecular weight of 320.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-4-thiophen-2-ylbut-2-yne-1,4-diol is sourced from PubChem (CID 2833041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).