4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole

C14H19NS — CID 123333500

IUPAC4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole
SMILESCC(=Cc1csc(C)n1)CCC#CC(C)C
InChIInChI=1S/C14H19NS/c1-11(2)7-5-6-8-12(3)9-14-10-16-13(4)15-14/h9-11H,6,8H2,1-4H3
InChIKeyFEWSKNADYFSELR-UHFFFAOYSA-N
MW233.38 g/mol
LogP4.29
Rot. Bonds3

About 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole

4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole (PubChem CID 123333500) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole
PubChem CID123333500
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole
SMILESCC(=Cc1csc(C)n1)CCC#CC(C)C
InChIInChI=1S/C14H19NS/c1-11(2)7-5-6-8-12(3)9-14-10-16-13(4)15-14/h9-11H,6,8H2,1-4H3
InChIKeyFEWSKNADYFSELR-UHFFFAOYSA-N
XLogP4.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
2-methyl-3-(2-methyl-1,3-thiazol-4-yl)-N-propan-2-ylprop-2-en-1-amine
CID 79341549
4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
CID 79334014
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
(4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile
CID 11372734
(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol
CID 142900320
(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 22244458

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole?
The IUPAC name of 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole (CID 123333500) is 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole?
The canonical SMILES for 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole is CC(=Cc1csc(C)n1)CCC#CC(C)C.
What is the InChIKey of 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole?
The InChIKey is FEWSKNADYFSELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-11(2)7-5-6-8-12(3)9-14-10-16-13(4)15-14/h9-11H,6,8H2,1-4H3.
What are the key properties of 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole?
4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole has a molecular weight of 233.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dimethyloct-1-en-5-ynyl)-2-methyl-1,3-thiazole is sourced from PubChem (CID 123333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).