1-(thian-2-yl)prop-2-en-1-one

C8H12OS — CID 80622300

IUPAC1-(thian-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCCS1
InChIInChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h2,8H,1,3-6H2
InChIKeyWNKKWOGKDFYNEZ-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.03
Rot. Bonds2

About 1-(thian-2-yl)prop-2-en-1-one

1-(thian-2-yl)prop-2-en-1-one (PubChem CID 80622300) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-(thian-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(thian-2-yl)prop-2-en-1-one
PubChem CID80622300
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name1-(thian-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCCS1
InChIInChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h2,8H,1,3-6H2
InChIKeyWNKKWOGKDFYNEZ-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(thian-2-yl)prop-2-en-1-one 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 1-(thian-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(thian-2-yl)prop-2-en-1-one (CID 80622300) is 1-(thian-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(thian-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(thian-2-yl)prop-2-en-1-one is C=CC(=O)C1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)prop-2-en-1-one?
The InChIKey is WNKKWOGKDFYNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-2-7(9)8-5-3-4-6-10-8/h2,8H,1,3-6H2.
What are the key properties of 1-(thian-2-yl)prop-2-en-1-one?
1-(thian-2-yl)prop-2-en-1-one has a molecular weight of 156.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)prop-2-en-1-one is sourced from PubChem (CID 80622300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).