2-(1-methoxybut-2-ynyl)-3-methylthiophene

C10H12OS — CID 101480682

IUPAC2-(1-methoxybut-2-ynyl)-3-methylthiophene
SMILESCC#CC(OC)c1sccc1C
InChIInChI=1S/C10H12OS/c1-4-5-9(11-3)10-8(2)6-7-12-10/h6-7,9H,1-3H3
InChIKeyXABRSFOOBXRIMG-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.77
Rot. Bonds2

About 2-(1-methoxybut-2-ynyl)-3-methylthiophene

2-(1-methoxybut-2-ynyl)-3-methylthiophene (PubChem CID 101480682) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(1-methoxybut-2-ynyl)-3-methylthiophene.

Molecular Properties

Compound Name2-(1-methoxybut-2-ynyl)-3-methylthiophene
PubChem CID101480682
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name2-(1-methoxybut-2-ynyl)-3-methylthiophene
SMILESCC#CC(OC)c1sccc1C
InChIInChI=1S/C10H12OS/c1-4-5-9(11-3)10-8(2)6-7-12-10/h6-7,9H,1-3H3
InChIKeyXABRSFOOBXRIMG-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-methoxybut-2-ynyl)-3-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-2-(3-methylthiophen-2-yl)acetonitrile
CID 66070706
1-methoxy-N,N-dimethyl-1-(3-methylthiophen-2-yl)methanamine
CID 116914575
2-methoxy-N-methyl-2-(3-methylthiophen-2-yl)ethanamine
CID 83828861
2-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 126973864
2-methoxy-1-(3-methylthiophen-2-yl)butan-1-ol
CID 116710769
2-(3-methylthiophen-2-yl)propanenitrile
CID 63992078
1-(3-methylthiophen-2-yl)hex-4-yn-1-ol
CID 104809425
2-(diethoxymethyl)-3-methylthiophene
CID 146004797
methyl 2-(3-methylthiophen-2-yl)-2-(propan-2-ylamino)acetate
CID 61345774
N-methyl-1-(3-methylthiophen-2-yl)hex-4-yn-1-amine
CID 105037504
2-methoxy-2-methyl-1-(3-methylthiophen-2-yl)butan-1-ol
CID 116751816
N-(2-methoxyethoxy)-1-(3-methylthiophen-2-yl)ethanamine
CID 82712468

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybut-2-ynyl)-3-methylthiophene?
The IUPAC name of 2-(1-methoxybut-2-ynyl)-3-methylthiophene (CID 101480682) is 2-(1-methoxybut-2-ynyl)-3-methylthiophene.
What is the SMILES notation for 2-(1-methoxybut-2-ynyl)-3-methylthiophene?
The canonical SMILES for 2-(1-methoxybut-2-ynyl)-3-methylthiophene is CC#CC(OC)c1sccc1C.
What is the InChIKey of 2-(1-methoxybut-2-ynyl)-3-methylthiophene?
The InChIKey is XABRSFOOBXRIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-4-5-9(11-3)10-8(2)6-7-12-10/h6-7,9H,1-3H3.
What are the key properties of 2-(1-methoxybut-2-ynyl)-3-methylthiophene?
2-(1-methoxybut-2-ynyl)-3-methylthiophene has a molecular weight of 180.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybut-2-ynyl)-3-methylthiophene is sourced from PubChem (CID 101480682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).