2-(5-methylhex-2-ynyl)-1,3-thiazole

C10H13NS — CID 59464359

IUPAC2-(5-methylhex-2-ynyl)-1,3-thiazole
SMILESCC(C)CC#CCc1nccs1
InChIInChI=1S/C10H13NS/c1-9(2)5-3-4-6-10-11-7-8-12-10/h7-9H,5-6H2,1-2H3
InChIKeySSZMCGDQYCDPTB-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.74
Rot. Bonds2

About 2-(5-methylhex-2-ynyl)-1,3-thiazole

2-(5-methylhex-2-ynyl)-1,3-thiazole (PubChem CID 59464359) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2-(5-methylhex-2-ynyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(5-methylhex-2-ynyl)-1,3-thiazole
PubChem CID59464359
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2-(5-methylhex-2-ynyl)-1,3-thiazole
SMILESCC(C)CC#CCc1nccs1
InChIInChI=1S/C10H13NS/c1-9(2)5-3-4-6-10-11-7-8-12-10/h7-9H,5-6H2,1-2H3
InChIKeySSZMCGDQYCDPTB-UHFFFAOYSA-N
XLogP2.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloropent-2-ynyl)-1,3-thiazole
CID 79823957
2-(1,3-thiazol-2-yl)acetonitrile
CID 4913352
4-(1,3-thiazol-2-yl)but-2-ynoic acid
CID 79824854
1-(1,3-thiazol-2-yl)propane-2-thiol
CID 57089888
5-(1,3-thiazol-2-yl)pentan-2-ol
CID 79824086
N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
CID 115660270
(2R)-2-methyl-3-(1,3-thiazol-2-yl)propane-1-thiol
CID 59948549
N-propan-2-yl-4-(1,3-thiazol-2-yl)butan-1-amine
CID 79824082
N,5-dimethyl-1-(1,3-thiazol-2-yl)hexan-2-amine
CID 79824583
2-methyl-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 62669491
2-[(2R)-2-methylbutyl]-1,3-thiazole;sulfur dioxide
CID 175140576
ethane;2-ethyl-1,3-thiazole;iodomethane
CID 168945349

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhex-2-ynyl)-1,3-thiazole?
The IUPAC name of 2-(5-methylhex-2-ynyl)-1,3-thiazole (CID 59464359) is 2-(5-methylhex-2-ynyl)-1,3-thiazole.
What is the SMILES notation for 2-(5-methylhex-2-ynyl)-1,3-thiazole?
The canonical SMILES for 2-(5-methylhex-2-ynyl)-1,3-thiazole is CC(C)CC#CCc1nccs1.
What is the InChIKey of 2-(5-methylhex-2-ynyl)-1,3-thiazole?
The InChIKey is SSZMCGDQYCDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-9(2)5-3-4-6-10-11-7-8-12-10/h7-9H,5-6H2,1-2H3.
What are the key properties of 2-(5-methylhex-2-ynyl)-1,3-thiazole?
2-(5-methylhex-2-ynyl)-1,3-thiazole has a molecular weight of 179.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhex-2-ynyl)-1,3-thiazole is sourced from PubChem (CID 59464359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).