(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone

C13H15NO4S — CID 104783517

IUPAC(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)C1(C)CCCS1
InChIInChI=1S/C13H15NO4S/c1-13(6-3-7-19-13)12(15)10-5-4-9(14(16)17)8-11(10)18-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPMSATOVSDRXXEH-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.07
Rot. Bonds4

About (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone

(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone (PubChem CID 104783517) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
PubChem CID104783517
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)C1(C)CCCS1
InChIInChI=1S/C13H15NO4S/c1-13(6-3-7-19-13)12(15)10-5-4-9(14(16)17)8-11(10)18-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPMSATOVSDRXXEH-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.07
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

2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
CID 83174589
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
2-methoxy-N-(4-methylpiperidin-4-yl)-4-nitrobenzamide
CID 114696408
(3-hydroxy-3-methylpyrrolidin-1-yl)-(2-methoxy-4-nitrophenyl)methanone
CID 103357512
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-[1-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]cyclohexyl]acetic acid
CID 4080153
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone (CID 104783517) is (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone is COc1cc([N+](=O)[O-])ccc1C(=O)C1(C)CCCS1.
What is the InChIKey of (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is PMSATOVSDRXXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(6-3-7-19-13)12(15)10-5-4-9(14(16)17)8-11(10)18-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone?
(2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 281.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-nitrophenyl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 104783517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).