2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol

C9H11NOS — CID 131075662

IUPAC2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)(C)O)sn1
InChIInChI=1S/C9H11NOS/c1-7-6-8(12-10-7)4-5-9(2,3)11/h6,11H,1-3H3
InChIKeySWNDBFPOXGDPMS-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.57
Rot. Bonds

About 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol

2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol (PubChem CID 131075662) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol
PubChem CID131075662
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol
SMILESCc1cc(C#CC(C)(C)O)sn1
InChIInChI=1S/C9H11NOS/c1-7-6-8(12-10-7)4-5-9(2,3)11/h6,11H,1-3H3
InChIKeySWNDBFPOXGDPMS-UHFFFAOYSA-N
XLogP1.57
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-prop-1-ynyl-1,2-thiazole
CID 54346384
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-ynenitrile
CID 67474541
3-Ethynyl-5-methyl-1,2-thiazole
CID 89053236
3-Methyl-5-((trimethylsilyl)ethynyl)isothiazole
CID 90303153
5-Ethynyl-3-methyl-1,2-thiazole
CID 118466015
5-But-1-ynyl-3-methyl-1,2-thiazole
CID 135142135
3,5-Dimethyl-1,2-thiazole;ethane
CID 141884139
5-But-3-en-1-ynyl-3-methyl-1,2-thiazole
CID 142379201
Ethane;3-ethynyl-5-methyl-1,2-thiazole
CID 145527549
3,5-Dimethyl-1,2-thiazole;methane
CID 161133287
4-(3-Methyl-1,2-thiazol-5-yl)but-3-yn-1-ol
CID 126985758
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-yn-1-ol
CID 130624588

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol (CID 131075662) is 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol is Cc1cc(C#CC(C)(C)O)sn1.
What is the InChIKey of 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol?
The InChIKey is SWNDBFPOXGDPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-6-8(12-10-7)4-5-9(2,3)11/h6,11H,1-3H3.
What are the key properties of 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol?
2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol has a molecular weight of 181.26 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol is sourced from PubChem (CID 131075662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).