phenyl 3-(ethylamino)-3-sulfanylidenepropanoate

C11H13NO2S — CID 101436969

IUPACphenyl 3-(ethylamino)-3-sulfanylidenepropanoate
SMILESCCNC(=S)CC(=O)Oc1ccccc1
InChIInChI=1S/C11H13NO2S/c1-2-12-10(15)8-11(13)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,15)
InChIKeyUIMBYUOOEUQWPM-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.92
Rot. Bonds4

About phenyl 3-(ethylamino)-3-sulfanylidenepropanoate

phenyl 3-(ethylamino)-3-sulfanylidenepropanoate (PubChem CID 101436969) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is phenyl 3-(ethylamino)-3-sulfanylidenepropanoate.

Molecular Properties

Compound Namephenyl 3-(ethylamino)-3-sulfanylidenepropanoate
PubChem CID101436969
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namephenyl 3-(ethylamino)-3-sulfanylidenepropanoate
SMILESCCNC(=S)CC(=O)Oc1ccccc1
InChIInChI=1S/C11H13NO2S/c1-2-12-10(15)8-11(13)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,15)
InChIKeyUIMBYUOOEUQWPM-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
phenyl propanoate
CID 161258381
3-oxo-3-phenoxypropanoic acid
CID 3015801
CID 161494205
CID 161494205
phenyl butanoate
CID 20354
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(Z)-N-ethyl-3-phenoxybut-2-en-2-amine
CID 145478363
acetamide;phenyl propanoate
CID 175120271
phenyl 3-acetamidopropanoate
CID 13317977
carbonochloridic acid;phenyl butanoate
CID 174739979

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(ethylamino)-3-sulfanylidenepropanoate?
The IUPAC name of phenyl 3-(ethylamino)-3-sulfanylidenepropanoate (CID 101436969) is phenyl 3-(ethylamino)-3-sulfanylidenepropanoate.
What is the SMILES notation for phenyl 3-(ethylamino)-3-sulfanylidenepropanoate?
The canonical SMILES for phenyl 3-(ethylamino)-3-sulfanylidenepropanoate is CCNC(=S)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-(ethylamino)-3-sulfanylidenepropanoate?
The InChIKey is UIMBYUOOEUQWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-12-10(15)8-11(13)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,15).
What are the key properties of phenyl 3-(ethylamino)-3-sulfanylidenepropanoate?
phenyl 3-(ethylamino)-3-sulfanylidenepropanoate has a molecular weight of 223.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(ethylamino)-3-sulfanylidenepropanoate is sourced from PubChem (CID 101436969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).