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

C8H9NOS — CID 126985758

IUPAC4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol
SMILESCc1cc(C#CCCO)sn1
InChIInChI=1S/C8H9NOS/c1-7-6-8(11-9-7)4-2-3-5-10/h6,10H,3,5H2,1H3
InChIKeyJWQRGKAMJUZHOQ-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.19
Rot. Bonds1

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

4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol (PubChem CID 126985758) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol
PubChem CID126985758
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol
SMILESCc1cc(C#CCCO)sn1
InChIInChI=1S/C8H9NOS/c1-7-6-8(11-9-7)4-2-3-5-10/h6,10H,3,5H2,1H3
InChIKeyJWQRGKAMJUZHOQ-UHFFFAOYSA-N
XLogP1.19
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.19
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-Ethynyl-5-methyl-1,2-thiazole
CID 89053236
5-Ethynyl-3-methyl-1,2-thiazole
CID 118466015
5-But-1-ynyl-3-methyl-1,2-thiazole
CID 135142135
5-But-3-en-1-ynyl-3-methyl-1,2-thiazole
CID 142379201
Ethane;3-ethynyl-5-methyl-1,2-thiazole
CID 145527549
3-(3-Methyl-1,2-thiazol-5-yl)propan-1-ol
CID 126985734
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-yn-1-ol
CID 130624588
Ethyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
CID 130947147
3-(3-Methyl-1,2-thiazol-5-yl)prop-2-ynoic acid
CID 131020703
2-Methyl-4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-2-ol
CID 131075662
Methyl 3-(3-methyl-1,2-thiazol-5-yl)prop-2-ynoate
CID 131183038

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol?
The IUPAC name of 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol (CID 126985758) is 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol is Cc1cc(C#CCCO)sn1.
What is the InChIKey of 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol?
The InChIKey is JWQRGKAMJUZHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-7-6-8(11-9-7)4-2-3-5-10/h6,10H,3,5H2,1H3.
What are the key properties of 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol?
4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol has a molecular weight of 167.23 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2-thiazol-5-yl)but-3-yn-1-ol is sourced from PubChem (CID 126985758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).