O-ethyl phenacylsulfanylmethanethioate

C11H12O2S2 — CID 3787768

IUPACO-ethyl phenacylsulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-2-13-11(14)15-8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBPYVXPDTAGOELX-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.92
Rot. Bonds4

About O-ethyl phenacylsulfanylmethanethioate

O-ethyl phenacylsulfanylmethanethioate (PubChem CID 3787768) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is O-ethyl phenacylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl phenacylsulfanylmethanethioate
PubChem CID3787768
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC NameO-ethyl phenacylsulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccccc1
InChIInChI=1S/C11H12O2S2/c1-2-13-11(14)15-8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyBPYVXPDTAGOELX-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl phenacylsulfanylmethanethioate 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-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
CID 10848620
O-ethyl 5-oxo-5-phenylpentanethioate
CID 142771303
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-ethylsulfanyl-1-phenylethanone
CID 2776060
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
CID 6332799
CID 6332799
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of O-ethyl phenacylsulfanylmethanethioate?
The IUPAC name of O-ethyl phenacylsulfanylmethanethioate (CID 3787768) is O-ethyl phenacylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl phenacylsulfanylmethanethioate?
The canonical SMILES for O-ethyl phenacylsulfanylmethanethioate is CCOC(=S)SCC(=O)c1ccccc1.
What is the InChIKey of O-ethyl phenacylsulfanylmethanethioate?
The InChIKey is BPYVXPDTAGOELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-2-13-11(14)15-8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of O-ethyl phenacylsulfanylmethanethioate?
O-ethyl phenacylsulfanylmethanethioate has a molecular weight of 240.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl phenacylsulfanylmethanethioate is sourced from PubChem (CID 3787768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).