2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol

C9H10O2S — CID 44519880

IUPAC2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
SMILESCC(O)(C#Cc1cccs1)CO
InChIInChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3
InChIKeyJQTQTFKGWUKWGN-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.84
Rot. Bonds1

About 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol

2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol (PubChem CID 44519880) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
PubChem CID44519880
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
SMILESCC(O)(C#Cc1cccs1)CO
InChIInChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3
InChIKeyJQTQTFKGWUKWGN-UHFFFAOYSA-N
XLogP0.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.84
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

2-phenyl-4-thiophen-2-ylbut-3-yn-2-ol
CID 130055842
trimethyl-(2-methyl-4-thiophen-2-ylbut-3-yn-2-yl)oxysilane
CID 146003769
4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
CID 14328504
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
CID 18175426
N-tert-butyl-4-thiophen-2-ylbut-3-yn-1-amine
CID 58124810
2-propyl-5-(2-thiophen-2-ylethynyl)benzene-1,3-diol
CID 151992408
(E)-7-thiophen-2-ylhept-2-en-4,6-diyn-1-ol
CID 130124083
2-prop-1-ynyl-5-(2-thiophen-2-ylethynyl)thiophene
CID 642329
2-[2-[methyl(2-thiophen-2-ylethynyl)phosphoryl]ethynyl]thiophene
CID 164687205
4-thiophen-2-ylbut-3-ynenitrile
CID 170474196
2-[methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-prop-1-ynylthiophene
CID 175010018

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The IUPAC name of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol (CID 44519880) is 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol.
What is the SMILES notation for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The canonical SMILES for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol is CC(O)(C#Cc1cccs1)CO.
What is the InChIKey of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
The InChIKey is JQTQTFKGWUKWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-9(11,7-10)5-4-8-3-2-6-12-8/h2-3,6,10-11H,7H2,1H3.
What are the key properties of 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol?
2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol has a molecular weight of 182.24 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol is sourced from PubChem (CID 44519880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).