O-[(E)-but-2-enyl] benzylsulfanylmethanethioate

C12H14OS2 — CID 14611946

IUPACO-[(E)-but-2-enyl] benzylsulfanylmethanethioate
SMILESC/C=C/COC(=S)SCc1ccccc1
InChIInChI=1S/C12H14OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+
InChIKeyCYOSOFDJODSLKQ-NSCUHMNNSA-N
MW238.38 g/mol
LogP3.80
Rot. Bonds4

About O-[(E)-but-2-enyl] benzylsulfanylmethanethioate

O-[(E)-but-2-enyl] benzylsulfanylmethanethioate (PubChem CID 14611946) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is O-[(E)-but-2-enyl] benzylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(E)-but-2-enyl] benzylsulfanylmethanethioate
PubChem CID14611946
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC NameO-[(E)-but-2-enyl] benzylsulfanylmethanethioate
SMILESC/C=C/COC(=S)SCc1ccccc1
InChIInChI=1S/C12H14OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+
InChIKeyCYOSOFDJODSLKQ-NSCUHMNNSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[(E)-but-2-enyl] benzylsulfanylmethanethioate 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

O-benzyl benzylsulfanylmethanethioate
CID 12651692
CID 175443473
CID 175443473
O-butyl benzylsulfanylmethanethioate
CID 22192
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
[(E)-but-2-enyl] benzoate
CID 5352600
but-2-enylbenzene;prop-1-ene
CID 159250462
but-2-enylbenzene;ethylbenzene
CID 162289742
N-[(E)-but-2-enoxy]-1-phenylmethanamine
CID 100914451
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
[(3Z,5E)-5-bromohepta-1,3,5-trien-2-yl]sulfanylmethylbenzene
CID 129044201
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
but-2-enoxybenzene
CID 564963

Frequently Asked Questions

What is the IUPAC name of O-[(E)-but-2-enyl] benzylsulfanylmethanethioate?
The IUPAC name of O-[(E)-but-2-enyl] benzylsulfanylmethanethioate (CID 14611946) is O-[(E)-but-2-enyl] benzylsulfanylmethanethioate.
What is the SMILES notation for O-[(E)-but-2-enyl] benzylsulfanylmethanethioate?
The canonical SMILES for O-[(E)-but-2-enyl] benzylsulfanylmethanethioate is C/C=C/COC(=S)SCc1ccccc1.
What is the InChIKey of O-[(E)-but-2-enyl] benzylsulfanylmethanethioate?
The InChIKey is CYOSOFDJODSLKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h2-8H,9-10H2,1H3/b3-2+.
What are the key properties of O-[(E)-but-2-enyl] benzylsulfanylmethanethioate?
O-[(E)-but-2-enyl] benzylsulfanylmethanethioate has a molecular weight of 238.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-but-2-enyl] benzylsulfanylmethanethioate is sourced from PubChem (CID 14611946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).