4,4-bis(benzylsulfanyl)but-3-en-2-one

C18H18OS2 — CID 11858870

IUPAC4,4-bis(benzylsulfanyl)but-3-en-2-one
SMILESCC(=O)C=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H18OS2/c1-15(19)12-18(20-13-16-8-4-2-5-9-16)21-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyZZQNCEBAWYGWTL-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.28
Rot. Bonds7

About 4,4-bis(benzylsulfanyl)but-3-en-2-one

4,4-bis(benzylsulfanyl)but-3-en-2-one (PubChem CID 11858870) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4,4-bis(benzylsulfanyl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-bis(benzylsulfanyl)but-3-en-2-one
PubChem CID11858870
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Name4,4-bis(benzylsulfanyl)but-3-en-2-one
SMILESCC(=O)C=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H18OS2/c1-15(19)12-18(20-13-16-8-4-2-5-9-16)21-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3
InChIKeyZZQNCEBAWYGWTL-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4-bis(benzylsulfanyl)but-3-en-2-one 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

(2Z,4Z)-2,4-bis[(3-methylphenyl)methylidene]thiolan-3-one
CID 6142865
1-(Benzylthio)acetone
CID 82472
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
Butanal dibenzyl thioacetal
CID 71587383
2-(1,3-Dithian-2-ylidene)-5-(3-methylbenzylidene)cyclopentanone
CID 849439
(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
CID 2470426
2,6-Diphenyl-4H-thiopyran-4-one
CID 136817
S-benzyl ethanethioate
CID 10920881
((((Benzylthio)methyl)thio)methyl)benzene
CID 275487
trans-1,2-Bis(benzylthio)-ethylene
CID 5382499
Ethane, 1,2-bis(benzylthio)-
CID 303502
(3Z,5Z)-3,5-dibenzylidenethian-4-one
CID 5384658

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(benzylsulfanyl)but-3-en-2-one?
The IUPAC name of 4,4-bis(benzylsulfanyl)but-3-en-2-one (CID 11858870) is 4,4-bis(benzylsulfanyl)but-3-en-2-one.
What is the SMILES notation for 4,4-bis(benzylsulfanyl)but-3-en-2-one?
The canonical SMILES for 4,4-bis(benzylsulfanyl)but-3-en-2-one is CC(=O)C=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 4,4-bis(benzylsulfanyl)but-3-en-2-one?
The InChIKey is ZZQNCEBAWYGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c1-15(19)12-18(20-13-16-8-4-2-5-9-16)21-14-17-10-6-3-7-11-17/h2-12H,13-14H2,1H3.
What are the key properties of 4,4-bis(benzylsulfanyl)but-3-en-2-one?
4,4-bis(benzylsulfanyl)but-3-en-2-one has a molecular weight of 314.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(benzylsulfanyl)but-3-en-2-one is sourced from PubChem (CID 11858870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).