3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole

C16H25NS — CID 155109993

IUPAC3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole
SMILESC#Cc1nscc1C(C)(CC)CCCCCCC
InChIInChI=1S/C16H25NS/c1-5-8-9-10-11-12-16(4,7-3)14-13-18-17-15(14)6-2/h2,13H,5,7-12H2,1,3-4H3
InChIKeyLBPTYESEVRFDFP-UHFFFAOYSA-N
MW263.45 g/mol
LogP5.15
Rot. Bonds8

About 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole

3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole (PubChem CID 155109993) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole.

Molecular Properties

Compound Name3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole
PubChem CID155109993
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole
SMILESC#Cc1nscc1C(C)(CC)CCCCCCC
InChIInChI=1S/C16H25NS/c1-5-8-9-10-11-12-16(4,7-3)14-13-18-17-15(14)6-2/h2,13H,5,7-12H2,1,3-4H3
InChIKeyLBPTYESEVRFDFP-UHFFFAOYSA-N
XLogP5.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-4-(3-methylnonan-3-yl)-1,2-thiazole
CID 129132646
3-ethenyl-4-(3-methyldecan-3-yl)-1,2-thiazole
CID 155109996
3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
CID 166645014
2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole
CID 126513989
5-ethynyl-4-(7-methyltetradecan-7-yl)-1H-pyrazole
CID 129028311
5-(3-methylpentadecan-3-yl)-1,3-oxazole
CID 170549618
3-ethenyl-5-(3-methylnonan-3-yl)-1,2-thiazole
CID 126514041
2-chloro-5-(3-methylnonan-3-yl)thiophene
CID 139460547
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377921
5-(3-methylnonan-3-yl)-3H-1,3-thiazol-2-one
CID 129214742
4,5-difluoro-6-(3-methyloctan-3-yl)pyrimidine
CID 146377311

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole?
The IUPAC name of 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole (CID 155109993) is 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole.
What is the SMILES notation for 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole?
The canonical SMILES for 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole is C#Cc1nscc1C(C)(CC)CCCCCCC.
What is the InChIKey of 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole?
The InChIKey is LBPTYESEVRFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-5-8-9-10-11-12-16(4,7-3)14-13-18-17-15(14)6-2/h2,13H,5,7-12H2,1,3-4H3.
What are the key properties of 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole?
3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole has a molecular weight of 263.45 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole is sourced from PubChem (CID 155109993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).