(4-nitrophenyl) 3-butanoylsulfanylpropanoate

C13H15NO5S — CID 57131365

IUPAC(4-nitrophenyl) 3-butanoylsulfanylpropanoate
SMILESCCCC(=O)SCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5S/c1-2-3-13(16)20-9-8-12(15)19-11-6-4-10(5-7-11)14(17)18/h4-7H,2-3,8-9H2,1H3
InChIKeyIHMMVYIRIFQEQA-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.95
Rot. Bonds7

About (4-nitrophenyl) 3-butanoylsulfanylpropanoate

(4-nitrophenyl) 3-butanoylsulfanylpropanoate (PubChem CID 57131365) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (4-nitrophenyl) 3-butanoylsulfanylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-butanoylsulfanylpropanoate
PubChem CID57131365
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(4-nitrophenyl) 3-butanoylsulfanylpropanoate
SMILESCCCC(=O)SCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5S/c1-2-3-13(16)20-9-8-12(15)19-11-6-4-10(5-7-11)14(17)18/h4-7H,2-3,8-9H2,1H3
InChIKeyIHMMVYIRIFQEQA-UHFFFAOYSA-N
XLogP2.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
butanoic acid;deuterioethyne;4-nitrophenol;(4-nitrophenyl) butanoate
CID 158732250
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
CID 174317395
CID 174317395
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-butanoylsulfanylpropanoate?
The IUPAC name of (4-nitrophenyl) 3-butanoylsulfanylpropanoate (CID 57131365) is (4-nitrophenyl) 3-butanoylsulfanylpropanoate.
What is the SMILES notation for (4-nitrophenyl) 3-butanoylsulfanylpropanoate?
The canonical SMILES for (4-nitrophenyl) 3-butanoylsulfanylpropanoate is CCCC(=O)SCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-butanoylsulfanylpropanoate?
The InChIKey is IHMMVYIRIFQEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-2-3-13(16)20-9-8-12(15)19-11-6-4-10(5-7-11)14(17)18/h4-7H,2-3,8-9H2,1H3.
What are the key properties of (4-nitrophenyl) 3-butanoylsulfanylpropanoate?
(4-nitrophenyl) 3-butanoylsulfanylpropanoate has a molecular weight of 297.33 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-butanoylsulfanylpropanoate is sourced from PubChem (CID 57131365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).