2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene

C16H24S — CID 83929700

IUPAC2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene
SMILESCCC#CC(C)C(C)c1ccc(CC(C)C)s1
InChIInChI=1S/C16H24S/c1-6-7-8-13(4)14(5)16-10-9-15(17-16)11-12(2)3/h9-10,12-14H,6,11H2,1-5H3
InChIKeyGPTKTDWWYLCRGU-UHFFFAOYSA-N
MW248.43 g/mol
LogP5.10
Rot. Bonds4

About 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene

2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene (PubChem CID 83929700) has the molecular formula C16H24S and a molecular weight of 248.43 g/mol. Its IUPAC name is 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene.

Molecular Properties

Compound Name2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene
PubChem CID83929700
Molecular FormulaC16H24S
Molecular Weight248.43 g/mol
Exact Mass248.16
IUPAC Name2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene
SMILESCCC#CC(C)C(C)c1ccc(CC(C)C)s1
InChIInChI=1S/C16H24S/c1-6-7-8-13(4)14(5)16-10-9-15(17-16)11-12(2)3/h9-10,12-14H,6,11H2,1-5H3
InChIKeyGPTKTDWWYLCRGU-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.43
LogP ≤ 55.10
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-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene
CID 59470907
2-methyl-3-[2-[5-(2-methylpropyl)thiophen-2-yl]butyl]oxirane
CID 83929718
2-methyl-3-[2-[5-(2-methylpropyl)thiophen-2-yl]propyl]oxirane
CID 83929719
1,3-dichloro-2-(3-methylhept-4-yn-2-yl)benzene
CID 83924957
3-(5-ethylthiophen-2-yl)butan-2-ol
CID 66436532
1-(3-methylhept-4-yn-2-yl)-4-propylbenzene
CID 83921562
2-(2-methylpropyl)-5-prop-1-ynylthiophene
CID 155068654
2-(aminomethyl)-4-[5-(2-methylpropyl)thiophen-2-yl]hexan-1-ol
CID 83929636
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
CID 83928049
1-bromo-2-methyl-3-(3-methylhept-4-yn-2-yl)benzene
CID 83926022
1,2-difluoro-3-(3-methylhept-4-yn-2-yl)benzene
CID 83925516
2-methyl-2-[5-(2-methylpropyl)thiophen-2-yl]-1,3-dioxolane
CID 83957723

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene?
The IUPAC name of 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene (CID 83929700) is 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene.
What is the SMILES notation for 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene?
The canonical SMILES for 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene is CCC#CC(C)C(C)c1ccc(CC(C)C)s1.
What is the InChIKey of 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene?
The InChIKey is GPTKTDWWYLCRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-6-7-8-13(4)14(5)16-10-9-15(17-16)11-12(2)3/h9-10,12-14H,6,11H2,1-5H3.
What are the key properties of 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene?
2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene has a molecular weight of 248.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhept-4-yn-2-yl)-5-(2-methylpropyl)thiophene is sourced from PubChem (CID 83929700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).