1-(2-nitro-5-sulfanylphenyl)propan-2-one

C9H9NO3S — CID 131211757

IUPAC1-(2-nitro-5-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-6(11)4-7-5-8(14)2-3-9(7)10(12)13/h2-3,5,14H,4H2,1H3
InChIKeyCKLVRZHFDRAQLI-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.02
Rot. Bonds3

About 1-(2-nitro-5-sulfanylphenyl)propan-2-one

1-(2-nitro-5-sulfanylphenyl)propan-2-one (PubChem CID 131211757) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-(2-nitro-5-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-nitro-5-sulfanylphenyl)propan-2-one
PubChem CID131211757
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name1-(2-nitro-5-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1cc(S)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO3S/c1-6(11)4-7-5-8(14)2-3-9(7)10(12)13/h2-3,5,14H,4H2,1H3
InChIKeyCKLVRZHFDRAQLI-UHFFFAOYSA-N
XLogP2.02
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-nitro-5-sulfanylphenol
CID 57204619
1-[2-(bromomethyl)-5-sulfanylphenyl]propan-2-one
CID 130783028
CID 131882464
CID 131882464
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
CID 161312835
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
(2-nitro-5-sulfanylbenzoyl) 2-nitro-5-sulfanylbenzenecarboperoxoate
CID 57012042
2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
1-(2,4-dinitronaphthalen-1-yl)propan-2-one
CID 15546460
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-5-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-(2-nitro-5-sulfanylphenyl)propan-2-one (CID 131211757) is 1-(2-nitro-5-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(2-nitro-5-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(2-nitro-5-sulfanylphenyl)propan-2-one is CC(=O)Cc1cc(S)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitro-5-sulfanylphenyl)propan-2-one?
The InChIKey is CKLVRZHFDRAQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6(11)4-7-5-8(14)2-3-9(7)10(12)13/h2-3,5,14H,4H2,1H3.
What are the key properties of 1-(2-nitro-5-sulfanylphenyl)propan-2-one?
1-(2-nitro-5-sulfanylphenyl)propan-2-one has a molecular weight of 211.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-5-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 131211757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).