ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide

C22H32N2O3S2 — CID 159708212

IUPACethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
SMILESCC(=O)NCCSc1ccccc1.CCOC(C)=O.NCCSc1ccccc1
InChIInChI=1S/C10H13NOS.C8H11NS.C4H8O2/c1-9(12)11-7-8-13-10-5-3-2-4-6-10;9-6-7-10-8-4-2-1-3-5-8;1-3-6-4(2)5/h2-6H,7-8H2,1H3,(H,11,12);1-5H,6-7,9H2;3H2,1-2H3
InChIKeyMYMLXQUBRYWBNN-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.22
Rot. Bonds8

About ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide

ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide (PubChem CID 159708212) has the molecular formula C22H32N2O3S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Nameethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
PubChem CID159708212
Molecular FormulaC22H32N2O3S2
Molecular Weight436.64 g/mol
Exact Mass436.19
IUPAC Nameethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
SMILESCC(=O)NCCSc1ccccc1.CCOC(C)=O.NCCSc1ccccc1
InChIInChI=1S/C10H13NOS.C8H11NS.C4H8O2/c1-9(12)11-7-8-13-10-5-3-2-4-6-10;9-6-7-10-8-4-2-1-3-5-8;1-3-6-4(2)5/h2-6H,7-8H2,1H3,(H,11,12);1-5H,6-7,9H2;3H2,1-2H3
InChIKeyMYMLXQUBRYWBNN-UHFFFAOYSA-N
XLogP4.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424
2-(2-aminoethoxy)-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 118764914
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
3,4,5-triethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27677815
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
CID 9371413
4-ethoxy-N-(2-phenylsulfanylethyl)benzamide
CID 27887685
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide (CID 159708212) is ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide is CC(=O)NCCSc1ccccc1.CCOC(C)=O.NCCSc1ccccc1.
What is the InChIKey of ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is MYMLXQUBRYWBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS.C8H11NS.C4H8O2/c1-9(12)11-7-8-13-10-5-3-2-4-6-10;9-6-7-10-8-4-2-1-3-5-8;1-3-6-4(2)5/h2-6H,7-8H2,1H3,(H,11,12);1-5H,6-7,9H2;3H2,1-2H3.
What are the key properties of ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide?
ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 436.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 159708212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).