1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one

C10H11NO3S — CID 170836456

IUPAC1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
SMILESCSc1cc([N+](=O)[O-])ccc1CC(C)=O
InChIInChI=1S/C10H11NO3S/c1-7(12)5-8-3-4-9(11(13)14)6-10(8)15-2/h3-4,6H,5H2,1-2H3
InChIKeyVKGLXAUAAZERQH-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.45
Rot. Bonds4

About 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one

1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one (PubChem CID 170836456) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
PubChem CID170836456
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
SMILESCSc1cc([N+](=O)[O-])ccc1CC(C)=O
InChIInChI=1S/C10H11NO3S/c1-7(12)5-8-3-4-9(11(13)14)6-10(8)15-2/h3-4,6H,5H2,1-2H3
InChIKeyVKGLXAUAAZERQH-UHFFFAOYSA-N
XLogP2.45
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 52.45
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'}

Analyze 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836520
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
2-ethyl-5-nitrophenol
CID 18980077
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The IUPAC name of 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one (CID 170836456) is 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one is CSc1cc([N+](=O)[O-])ccc1CC(C)=O.
What is the InChIKey of 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
The InChIKey is VKGLXAUAAZERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-7(12)5-8-3-4-9(11(13)14)6-10(8)15-2/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one?
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one has a molecular weight of 225.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one is sourced from PubChem (CID 170836456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).