S-ethoxy benzenecarbothioate

C9H10O2S — CID 24974062

IUPACS-ethoxy benzenecarbothioate
SMILESCCOSC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-2-11-12-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIZXYOXOFDQSMSZ-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.51
Rot. Bonds3

About S-ethoxy benzenecarbothioate

S-ethoxy benzenecarbothioate (PubChem CID 24974062) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is S-ethoxy benzenecarbothioate.

Molecular Properties

Compound NameS-ethoxy benzenecarbothioate
PubChem CID24974062
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameS-ethoxy benzenecarbothioate
SMILESCCOSC(=O)c1ccccc1
InChIInChI=1S/C9H10O2S/c1-2-11-12-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIZXYOXOFDQSMSZ-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-ethoxy benzenecarbothioate 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

S-[(2-methylpropan-2-yl)oxy] benzenecarbothioate
CID 132992612
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
CID 143667740
CID 158970570
CID 158970570
benzoyl benzenecarboperoxoate;hydron
CID 20524010
S-methylsulfanyl benzenecarbothioate
CID 15469185
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
S-dimethoxyphosphinothioyl benzenecarbothioate
CID 13352061
ethoxyethane benzoate
CID 22178435
ethyl 2-oxo-2-phenylacetate
CID 15349
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-decyl benzenecarbothioate
CID 11616108

Frequently Asked Questions

What is the IUPAC name of S-ethoxy benzenecarbothioate?
The IUPAC name of S-ethoxy benzenecarbothioate (CID 24974062) is S-ethoxy benzenecarbothioate.
What is the SMILES notation for S-ethoxy benzenecarbothioate?
The canonical SMILES for S-ethoxy benzenecarbothioate is CCOSC(=O)c1ccccc1.
What is the InChIKey of S-ethoxy benzenecarbothioate?
The InChIKey is IZXYOXOFDQSMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-12-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of S-ethoxy benzenecarbothioate?
S-ethoxy benzenecarbothioate has a molecular weight of 182.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethoxy benzenecarbothioate is sourced from PubChem (CID 24974062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).