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

C14H19NO2S — CID 57121278

IUPACS-(2-carbamoyl-3-phenylpentyl) ethanethioate
SMILESCCC(c1ccccc1)C(CSC(C)=O)C(N)=O
InChIInChI=1S/C14H19NO2S/c1-3-12(11-7-5-4-6-8-11)13(14(15)17)9-18-10(2)16/h4-8,12-13H,3,9H2,1-2H3,(H2,15,17)
InChIKeyJWSLKVIETUNHMR-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.56
Rot. Bonds6

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

S-(2-carbamoyl-3-phenylpentyl) ethanethioate (PubChem CID 57121278) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is S-(2-carbamoyl-3-phenylpentyl) ethanethioate.

Molecular Properties

Compound NameS-(2-carbamoyl-3-phenylpentyl) ethanethioate
PubChem CID57121278
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameS-(2-carbamoyl-3-phenylpentyl) ethanethioate
SMILESCCC(c1ccccc1)C(CSC(C)=O)C(N)=O
InChIInChI=1S/C14H19NO2S/c1-3-12(11-7-5-4-6-8-11)13(14(15)17)9-18-10(2)16/h4-8,12-13H,3,9H2,1-2H3,(H2,15,17)
InChIKeyJWSLKVIETUNHMR-UHFFFAOYSA-N
XLogP2.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.56
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

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CID 7011
2-Phenylpropionamide, (RS)-
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2-(Hexylsulfanyl)-6-oxo-4-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
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5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
3-Phenylmethanesulfonyl-heptanoic acid hydroxyamide
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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-phenylpentyl) ethanethioate?
The IUPAC name of S-(2-carbamoyl-3-phenylpentyl) ethanethioate (CID 57121278) is S-(2-carbamoyl-3-phenylpentyl) ethanethioate.
What is the SMILES notation for S-(2-carbamoyl-3-phenylpentyl) ethanethioate?
The canonical SMILES for S-(2-carbamoyl-3-phenylpentyl) ethanethioate is CCC(c1ccccc1)C(CSC(C)=O)C(N)=O.
What is the InChIKey of S-(2-carbamoyl-3-phenylpentyl) ethanethioate?
The InChIKey is JWSLKVIETUNHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-12(11-7-5-4-6-8-11)13(14(15)17)9-18-10(2)16/h4-8,12-13H,3,9H2,1-2H3,(H2,15,17).
What are the key properties of S-(2-carbamoyl-3-phenylpentyl) ethanethioate?
S-(2-carbamoyl-3-phenylpentyl) ethanethioate has a molecular weight of 265.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-carbamoyl-3-phenylpentyl) ethanethioate is sourced from PubChem (CID 57121278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).