3-phenylsulfanylbuta-1,3-dien-2-yl acetate

C12H12O2S — CID 12578985

IUPAC3-phenylsulfanylbuta-1,3-dien-2-yl acetate
SMILESC=C(OC(C)=O)C(=C)Sc1ccccc1
InChIInChI=1S/C12H12O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3
InChIKeyKKDVRBGNXMXGLV-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.37
Rot. Bonds4

About 3-phenylsulfanylbuta-1,3-dien-2-yl acetate

3-phenylsulfanylbuta-1,3-dien-2-yl acetate (PubChem CID 12578985) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-phenylsulfanylbuta-1,3-dien-2-yl acetate.

Molecular Properties

Compound Name3-phenylsulfanylbuta-1,3-dien-2-yl acetate
PubChem CID12578985
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-phenylsulfanylbuta-1,3-dien-2-yl acetate
SMILESC=C(OC(C)=O)C(=C)Sc1ccccc1
InChIInChI=1S/C12H12O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3
InChIKeyKKDVRBGNXMXGLV-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-phenylsulfanylbuta-1,3-dien-2-yl acetate 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-phenylsulfanylbuta-1,3-dien-2-yl acetate?
The IUPAC name of 3-phenylsulfanylbuta-1,3-dien-2-yl acetate (CID 12578985) is 3-phenylsulfanylbuta-1,3-dien-2-yl acetate.
What is the SMILES notation for 3-phenylsulfanylbuta-1,3-dien-2-yl acetate?
The canonical SMILES for 3-phenylsulfanylbuta-1,3-dien-2-yl acetate is C=C(OC(C)=O)C(=C)Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylbuta-1,3-dien-2-yl acetate?
The InChIKey is KKDVRBGNXMXGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-9(14-11(3)13)10(2)15-12-7-5-4-6-8-12/h4-8H,1-2H2,3H3.
What are the key properties of 3-phenylsulfanylbuta-1,3-dien-2-yl acetate?
3-phenylsulfanylbuta-1,3-dien-2-yl acetate has a molecular weight of 220.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbuta-1,3-dien-2-yl acetate is sourced from PubChem (CID 12578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).