O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate

C13H19NO2S — CID 136502075

IUPACO-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
SMILESCCN(CC)CCOC(=S)c1ccccc1O
InChIInChI=1S/C13H19NO2S/c1-3-14(4-2)9-10-16-13(17)11-7-5-6-8-12(11)15/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyAGHCCJJCAGCMOU-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.43
Rot. Bonds6

About O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate

O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate (PubChem CID 136502075) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate.

Molecular Properties

Compound NameO-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
PubChem CID136502075
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameO-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
SMILESCCN(CC)CCOC(=S)c1ccccc1O
InChIInChI=1S/C13H19NO2S/c1-3-14(4-2)9-10-16-13(17)11-7-5-6-8-12(11)15/h5-8,15H,3-4,9-10H2,1-2H3
InChIKeyAGHCCJJCAGCMOU-UHFFFAOYSA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-O-[2-(diethylamino)ethyl] 1-O-hexyl benzene-1,2-dicarboxylate
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O-ethyl 2-methylbenzenecarbothioate
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CID 3060795
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N-[2-(diethylamino)ethyl]-2-hydroxybenzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate?
The IUPAC name of O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate (CID 136502075) is O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate.
What is the SMILES notation for O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate?
The canonical SMILES for O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate is CCN(CC)CCOC(=S)c1ccccc1O.
What is the InChIKey of O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate?
The InChIKey is AGHCCJJCAGCMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-14(4-2)9-10-16-13(17)11-7-5-6-8-12(11)15/h5-8,15H,3-4,9-10H2,1-2H3.
What are the key properties of O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate?
O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate has a molecular weight of 253.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate is sourced from PubChem (CID 136502075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).