S-(2-carbamoyl-3-phenylbutyl) ethanethioate

C13H17NO2S — CID 57249262

IUPACS-(2-carbamoyl-3-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(C(N)=O)C(C)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-9(11-6-4-3-5-7-11)12(13(14)16)8-17-10(2)15/h3-7,9,12H,8H2,1-2H3,(H2,14,16)
InChIKeyPDNYKFRPGPRVKV-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.17
Rot. Bonds5

About S-(2-carbamoyl-3-phenylbutyl) ethanethioate

S-(2-carbamoyl-3-phenylbutyl) ethanethioate (PubChem CID 57249262) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-(2-carbamoyl-3-phenylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(2-carbamoyl-3-phenylbutyl) ethanethioate
PubChem CID57249262
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-(2-carbamoyl-3-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(C(N)=O)C(C)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-9(11-6-4-3-5-7-11)12(13(14)16)8-17-10(2)15/h3-7,9,12H,8H2,1-2H3,(H2,14,16)
InChIKeyPDNYKFRPGPRVKV-UHFFFAOYSA-N
XLogP2.17
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylbutanamide
CID 7011
2-Phenylpropionamide, (RS)-
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(2R)-2-phenylpropanamide
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CID 227260
2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 659280
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
3-Phenylmethanesulfonyl-heptanoic acid hydroxyamide
CID 10661884
N-Hydroxy-2-methyl-2-(octane-1-sulfonyl)-3-phenyl-propionamide
CID 11078779
2-Cyclohexyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 162643692
4-Methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pentanamide
CID 162646033
2-Cyclopentyl-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 162647232
(2R)-2-[(4-tert-butylphenyl)methylsulfanyl]-2-phenylacetamide
CID 162649781

Frequently Asked Questions

What is the IUPAC name of S-(2-carbamoyl-3-phenylbutyl) ethanethioate?
The IUPAC name of S-(2-carbamoyl-3-phenylbutyl) ethanethioate (CID 57249262) is S-(2-carbamoyl-3-phenylbutyl) ethanethioate.
What is the SMILES notation for S-(2-carbamoyl-3-phenylbutyl) ethanethioate?
The canonical SMILES for S-(2-carbamoyl-3-phenylbutyl) ethanethioate is CC(=O)SCC(C(N)=O)C(C)c1ccccc1.
What is the InChIKey of S-(2-carbamoyl-3-phenylbutyl) ethanethioate?
The InChIKey is PDNYKFRPGPRVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9(11-6-4-3-5-7-11)12(13(14)16)8-17-10(2)15/h3-7,9,12H,8H2,1-2H3,(H2,14,16).
What are the key properties of S-(2-carbamoyl-3-phenylbutyl) ethanethioate?
S-(2-carbamoyl-3-phenylbutyl) ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-carbamoyl-3-phenylbutyl) ethanethioate is sourced from PubChem (CID 57249262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).