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

C11H11NO3S — CID 141489689

IUPAC2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESC=C(CSC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c1-8(7-16-2)11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,1,7H2,2H3
InChIKeyOXSMVYVJMXKIBQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.70
Rot. Bonds5

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

2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 141489689) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID141489689
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESC=C(CSC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO3S/c1-8(7-16-2)11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,1,7H2,2H3
InChIKeyOXSMVYVJMXKIBQ-UHFFFAOYSA-N
XLogP2.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 166441545
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-(4-nitrophenyl)ethenethiol
CID 175251308
1-(1-fluoroethenyl)-4-nitrobenzene
CID 11205987
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 71372646
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
4-nitrobenzoic acid;trimethylsilane
CID 175438853
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
CID 118140910
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 141489689) is 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one is C=C(CSC)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is OXSMVYVJMXKIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-8(7-16-2)11(13)9-3-5-10(6-4-9)12(14)15/h3-6H,1,7H2,2H3.
What are the key properties of 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one?
2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 237.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 141489689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).