2-hex-5-yn-3-yl-5-methylthiophene

C11H14S — CID 83929307

IUPAC2-hex-5-yn-3-yl-5-methylthiophene
SMILESC#CCC(CC)c1ccc(C)s1
InChIInChI=1S/C11H14S/c1-4-6-10(5-2)11-8-7-9(3)12-11/h1,7-8,10H,5-6H2,2-3H3
InChIKeyHLIYVTBNJQZGRX-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.57
Rot. Bonds3

About 2-hex-5-yn-3-yl-5-methylthiophene

2-hex-5-yn-3-yl-5-methylthiophene (PubChem CID 83929307) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-hex-5-yn-3-yl-5-methylthiophene.

Molecular Properties

Compound Name2-hex-5-yn-3-yl-5-methylthiophene
PubChem CID83929307
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name2-hex-5-yn-3-yl-5-methylthiophene
SMILESC#CCC(CC)c1ccc(C)s1
InChIInChI=1S/C11H14S/c1-4-6-10(5-2)11-8-7-9(3)12-11/h1,7-8,10H,5-6H2,2-3H3
InChIKeyHLIYVTBNJQZGRX-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-hex-5-yn-3-ylthiophene
CID 83935010
2-ethyl-5-hex-5-yn-3-ylthiophene
CID 83929427
2-hex-5-yn-3-ylthiophene
CID 83934801
6-(5-methylthiophen-2-yl)octan-3-one
CID 83929256
N-hex-5-yn-3-yl-5-methylthiophene-2-sulfonamide
CID 115650486
2-(1-chloro-2-ethylbutyl)-5-methylthiophene
CID 63430748
3-(5-methylthiophen-2-yl)hexanoic acid
CID 83957673
1-methylsulfanyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115901716
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine
CID 115723681
N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 24705103
2-(1-ethoxyethyl)-5-methylthiophene
CID 134421689

Frequently Asked Questions

What is the IUPAC name of 2-hex-5-yn-3-yl-5-methylthiophene?
The IUPAC name of 2-hex-5-yn-3-yl-5-methylthiophene (CID 83929307) is 2-hex-5-yn-3-yl-5-methylthiophene.
What is the SMILES notation for 2-hex-5-yn-3-yl-5-methylthiophene?
The canonical SMILES for 2-hex-5-yn-3-yl-5-methylthiophene is C#CCC(CC)c1ccc(C)s1.
What is the InChIKey of 2-hex-5-yn-3-yl-5-methylthiophene?
The InChIKey is HLIYVTBNJQZGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-4-6-10(5-2)11-8-7-9(3)12-11/h1,7-8,10H,5-6H2,2-3H3.
What are the key properties of 2-hex-5-yn-3-yl-5-methylthiophene?
2-hex-5-yn-3-yl-5-methylthiophene has a molecular weight of 178.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-yn-3-yl-5-methylthiophene is sourced from PubChem (CID 83929307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).