O-[2-(dimethylamino)ethyl] benzenecarbothioate

C11H15NOS — CID 28187

IUPACO-[2-(dimethylamino)ethyl] benzenecarbothioate
SMILESCN(C)CCOC(=S)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-12(2)8-9-13-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyAKRSXCDTAKBRLC-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.94
Rot. Bonds4

About O-[2-(dimethylamino)ethyl] benzenecarbothioate

O-[2-(dimethylamino)ethyl] benzenecarbothioate (PubChem CID 28187) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is O-[2-(dimethylamino)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[2-(dimethylamino)ethyl] benzenecarbothioate
PubChem CID28187
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC NameO-[2-(dimethylamino)ethyl] benzenecarbothioate
SMILESCN(C)CCOC(=S)c1ccccc1
InChIInChI=1S/C11H15NOS/c1-12(2)8-9-13-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyAKRSXCDTAKBRLC-UHFFFAOYSA-N
XLogP1.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
CID 13171479
bis[2-(dimethylamino)ethoxy]methanethione
CID 88923851
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
2-(dimethylamino)ethyl 2-hydroxy-2-phenylacetate
CID 23617342
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-(dimethylamino)ethyl 2-benzyl-3-phenylpropanoate;hydrochloride
CID 24834682

Frequently Asked Questions

What is the IUPAC name of O-[2-(dimethylamino)ethyl] benzenecarbothioate?
The IUPAC name of O-[2-(dimethylamino)ethyl] benzenecarbothioate (CID 28187) is O-[2-(dimethylamino)ethyl] benzenecarbothioate.
What is the SMILES notation for O-[2-(dimethylamino)ethyl] benzenecarbothioate?
The canonical SMILES for O-[2-(dimethylamino)ethyl] benzenecarbothioate is CN(C)CCOC(=S)c1ccccc1.
What is the InChIKey of O-[2-(dimethylamino)ethyl] benzenecarbothioate?
The InChIKey is AKRSXCDTAKBRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-12(2)8-9-13-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of O-[2-(dimethylamino)ethyl] benzenecarbothioate?
O-[2-(dimethylamino)ethyl] benzenecarbothioate has a molecular weight of 209.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(dimethylamino)ethyl] benzenecarbothioate is sourced from PubChem (CID 28187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).