S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate

C17H23NO3S2 — CID 177091785

IUPACS-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
SMILESCCCCNC(=O)CCC(=O)SCCC(=O)Sc1ccccc1
InChIInChI=1S/C17H23NO3S2/c1-2-3-12-18-15(19)9-10-16(20)22-13-11-17(21)23-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,19)
InChIKeyUPVNGQZTKWPUEV-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.65
Rot. Bonds10

About S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate

S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate (PubChem CID 177091785) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate.

Molecular Properties

Compound NameS-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
PubChem CID177091785
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC NameS-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate
SMILESCCCCNC(=O)CCC(=O)SCCC(=O)Sc1ccccc1
InChIInChI=1S/C17H23NO3S2/c1-2-3-12-18-15(19)9-10-16(20)22-13-11-17(21)23-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,19)
InChIKeyUPVNGQZTKWPUEV-UHFFFAOYSA-N
XLogP3.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 3-(3-azidopropanoylamino)propanethioate
CID 71480875
1-S-[3-oxo-3-(pentylamino)propyl] 4-S-phenyl 2-(6-azidohexanoylamino)butanebis(thioate)
CID 177279417
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-butyl-4-(furan-2-yl)-4-oxobutanamide
CID 110389809
N-butyl-4-(2-fluorophenyl)-4-oxobutanamide
CID 110406683
N-butyl-3-(3-phenylpropylamino)propanamide
CID 109012240
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
4-oxo-4-(2-phenylsulfanylethylamino)butanoic acid
CID 54881086
N-(4-phenylbutyl)hexanamide
CID 4985988

Frequently Asked Questions

What is the IUPAC name of S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate?
The IUPAC name of S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate (CID 177091785) is S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate.
What is the SMILES notation for S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate?
The canonical SMILES for S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate is CCCCNC(=O)CCC(=O)SCCC(=O)Sc1ccccc1.
What is the InChIKey of S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate?
The InChIKey is UPVNGQZTKWPUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-2-3-12-18-15(19)9-10-16(20)22-13-11-17(21)23-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,18,19).
What are the key properties of S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate?
S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate has a molecular weight of 353.51 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxo-3-phenylsulfanylpropyl) 4-(butylamino)-4-oxobutanethioate is sourced from PubChem (CID 177091785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).