1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one

C10H11NO3S — CID 170836459

IUPAC1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C10H11NO3S/c1-3-9(12)8-6-7(11(13)14)4-5-10(8)15-2/h4-6H,3H2,1-2H3
InChIKeySETGQWHPNVHAAK-UHFFFAOYSA-N
MW225.27 g/mol
LogP2.91
Rot. Bonds4

About 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one

1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one (PubChem CID 170836459) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
PubChem CID170836459
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C10H11NO3S/c1-3-9(12)8-6-7(11(13)14)4-5-10(8)15-2/h4-6H,3H2,1-2H3
InChIKeySETGQWHPNVHAAK-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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

1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one?
The IUPAC name of 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one (CID 170836459) is 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one is CCC(=O)c1cc([N+](=O)[O-])ccc1SC.
What is the InChIKey of 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one?
The InChIKey is SETGQWHPNVHAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-3-9(12)8-6-7(11(13)14)4-5-10(8)15-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one?
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one has a molecular weight of 225.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 170836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).