2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one

C13H15NO3S — CID 166441545

IUPAC2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESC=C(SCCCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO3S/c1-3-4-9-18-10(2)13(15)11-5-7-12(8-6-11)14(16)17/h5-8H,2-4,9H2,1H3
InChIKeyPRUZVIUGVJKBRX-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.82
Rot. Bonds7

About 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one

2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 166441545) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID166441545
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESC=C(SCCCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO3S/c1-3-4-9-18-10(2)13(15)11-5-7-12(8-6-11)14(16)17/h5-8H,2-4,9H2,1H3
InChIKeyPRUZVIUGVJKBRX-UHFFFAOYSA-N
XLogP3.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 102257734
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
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1-(4-nitrophenyl)-2-pentylsulfanylethanone
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N-[[decylsulfanyl(methylsulfanyl)methylidene]amino]-4-nitrobenzamide
CID 76517590
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one (CID 166441545) is 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one is C=C(SCCCC)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is PRUZVIUGVJKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-4-9-18-10(2)13(15)11-5-7-12(8-6-11)14(16)17/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one?
2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 265.33 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 166441545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).