2-benzyl-2-thiophen-2-ylbut-3-en-1-ol

C15H16OS — CID 164682776

IUPAC2-benzyl-2-thiophen-2-ylbut-3-en-1-ol
SMILESC=CC(CO)(Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H16OS/c1-2-15(12-16,14-9-6-10-17-14)11-13-7-4-3-5-8-13/h2-10,16H,1,11-12H2
InChIKeyPSUOKWBIHNXMHI-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.41
Rot. Bonds5

About 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol

2-benzyl-2-thiophen-2-ylbut-3-en-1-ol (PubChem CID 164682776) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol.

Molecular Properties

Compound Name2-benzyl-2-thiophen-2-ylbut-3-en-1-ol
PubChem CID164682776
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name2-benzyl-2-thiophen-2-ylbut-3-en-1-ol
SMILESC=CC(CO)(Cc1ccccc1)c1cccs1
InChIInChI=1S/C15H16OS/c1-2-15(12-16,14-9-6-10-17-14)11-13-7-4-3-5-8-13/h2-10,16H,1,11-12H2
InChIKeyPSUOKWBIHNXMHI-UHFFFAOYSA-N
XLogP3.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol?
The IUPAC name of 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol (CID 164682776) is 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol.
What is the SMILES notation for 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol?
The canonical SMILES for 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol is C=CC(CO)(Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol?
The InChIKey is PSUOKWBIHNXMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-2-15(12-16,14-9-6-10-17-14)11-13-7-4-3-5-8-13/h2-10,16H,1,11-12H2.
What are the key properties of 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol?
2-benzyl-2-thiophen-2-ylbut-3-en-1-ol has a molecular weight of 244.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-thiophen-2-ylbut-3-en-1-ol is sourced from PubChem (CID 164682776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).