1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one

C11H13NO4S — CID 104783510

IUPAC1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1cc(C(=O)CCSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-16-11-7-8(10(13)5-6-17-2)3-4-9(11)12(14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyOENQETFYTFTLNP-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.54
Rot. Bonds6

About 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one

1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one (PubChem CID 104783510) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
PubChem CID104783510
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
SMILESCOc1cc(C(=O)CCSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4S/c1-16-11-7-8(10(13)5-6-17-2)3-4-9(11)12(14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyOENQETFYTFTLNP-UHFFFAOYSA-N
XLogP2.54
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one (CID 104783510) is 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one is COc1cc(C(=O)CCSC)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is OENQETFYTFTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-11-7-8(10(13)5-6-17-2)3-4-9(11)12(14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one?
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 255.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 104783510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).