S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate

C16H15NO2S — CID 2348442

IUPACS-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCc1ccccc1NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyUJQCBPVVHUVHHN-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.51
Rot. Bonds4

About S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 2348442) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID2348442
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC NameS-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate
SMILESCc1ccccc1NC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,18)
InChIKeyUJQCBPVVHUVHHN-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate (CID 2348442) is S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate is Cc1ccccc1NC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is UJQCBPVVHUVHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-7-5-6-10-14(12)17-15(18)11-20-16(19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,18).
What are the key properties of S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 285.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 2348442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).