1-(2-nitrophenyl)sulfanylpropan-2-one

C9H9NO3S — CID 822986

IUPAC1-(2-nitrophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKeyAGNNBHMFRWKZDG-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.28
Rot. Bonds4

About 1-(2-nitrophenyl)sulfanylpropan-2-one

1-(2-nitrophenyl)sulfanylpropan-2-one (PubChem CID 822986) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfanylpropan-2-one
PubChem CID822986
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name1-(2-nitrophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKeyAGNNBHMFRWKZDG-UHFFFAOYSA-N
XLogP2.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.28
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

ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
2-(2-nitrophenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 43801544
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-(3,4-dichlorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801532
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
4-[2-(2-nitrophenyl)sulfanylacetyl]benzonitrile
CID 43801539
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(2-nitrophenyl)sulfanylpropan-2-one (CID 822986) is 1-(2-nitrophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(2-nitrophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(2-nitrophenyl)sulfanylpropan-2-one is CC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)sulfanylpropan-2-one?
The InChIKey is AGNNBHMFRWKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3.
What are the key properties of 1-(2-nitrophenyl)sulfanylpropan-2-one?
1-(2-nitrophenyl)sulfanylpropan-2-one has a molecular weight of 211.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).