1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one

C15H13NO3S — CID 43801519

IUPAC1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2
InChIKeyVWJXZPWJDIFMPG-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.50
Rot. Bonds6

About 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one

1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one (PubChem CID 43801519) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
PubChem CID43801519
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C15H13NO3S/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2
InChIKeyVWJXZPWJDIFMPG-UHFFFAOYSA-N
XLogP3.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.50
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-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
CID 16547326

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one?
The IUPAC name of 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one (CID 43801519) is 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one.
What is the SMILES notation for 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one?
The canonical SMILES for 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one is O=C(CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one?
The InChIKey is VWJXZPWJDIFMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-14(10-12-4-2-1-3-5-12)11-20-15-8-6-13(7-9-15)16(18)19/h1-9H,10-11H2.
What are the key properties of 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one?
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one has a molecular weight of 287.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one is sourced from PubChem (CID 43801519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).