2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one

C11H11NO3S — CID 88723706

IUPAC2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one
SMILESC=CSC(C[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-2-16-10(8-12(14)15)11(13)9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyDLQQPRWJXYJZIN-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.39
Rot. Bonds6

About 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one

2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one (PubChem CID 88723706) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one
PubChem CID88723706
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one
SMILESC=CSC(C[N+](=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C11H11NO3S/c1-2-16-10(8-12(14)15)11(13)9-6-4-3-5-7-9/h2-7,10H,1,8H2
InChIKeyDLQQPRWJXYJZIN-UHFFFAOYSA-N
XLogP2.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Nitro-1-phenylethanone
CID 94833
3-Nitro-1-phenylpropan-1-one
CID 569491
(E)-2-(nitromethyl)-1,3-diphenylprop-2-en-1-one
CID 15936416
1-(4-Methylphenyl)-3-nitropropan-1-one
CID 12371346
3-Nitrovalerophenone
CID 569965
4-Nitro-1-phenylbutan-1-one
CID 333857
1-(4-Fluorophenyl)-2-nitroethanone
CID 11286851
1-(2-Fluorophenyl)-2-nitroethanone
CID 12483463
1-(3-Fluorophenyl)-2-nitroethanone
CID 19802125
1-(3,4-Difluorophenyl)-3-nitro-1-propanone
CID 54576043
1-(2-Methylphenyl)-2-nitroethanone
CID 2752939
3-Nitro-1-phenylbutan-1-one
CID 345483

Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one?
The IUPAC name of 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one (CID 88723706) is 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one.
What is the SMILES notation for 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one?
The canonical SMILES for 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one is C=CSC(C[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one?
The InChIKey is DLQQPRWJXYJZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-16-10(8-12(14)15)11(13)9-6-4-3-5-7-9/h2-7,10H,1,8H2.
What are the key properties of 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one?
2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one has a molecular weight of 237.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one is sourced from PubChem (CID 88723706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).