3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol

C10H14OS — CID 79190674

IUPAC3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1sccc1C
InChIInChI=1S/C10H14OS/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6,9,11H,1-3H3
InChIKeyCBJPTEFEKVQLKD-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.06
Rot. Bonds2

About 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol

3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol (PubChem CID 79190674) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol
PubChem CID79190674
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol
SMILESCC(C)=CC(O)c1sccc1C
InChIInChI=1S/C10H14OS/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6,9,11H,1-3H3
InChIKeyCBJPTEFEKVQLKD-UHFFFAOYSA-N
XLogP3.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol?
The IUPAC name of 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol (CID 79190674) is 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol is CC(C)=CC(O)c1sccc1C.
What is the InChIKey of 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol?
The InChIKey is CBJPTEFEKVQLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6,9,11H,1-3H3.
What are the key properties of 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol?
3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol has a molecular weight of 182.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol is sourced from PubChem (CID 79190674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).