1-methyl-4-(4-nitrophenyl)sulfinylbenzene

C13H11NO3S — CID 572363

IUPAC1-methyl-4-(4-nitrophenyl)sulfinylbenzene
SMILESCc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3S/c1-10-2-6-12(7-3-10)18(17)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3
InChIKeyNDKZWHVDVTZQBG-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.07
Rot. Bonds3

About 1-methyl-4-(4-nitrophenyl)sulfinylbenzene

1-methyl-4-(4-nitrophenyl)sulfinylbenzene (PubChem CID 572363) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-methyl-4-(4-nitrophenyl)sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-4-(4-nitrophenyl)sulfinylbenzene
PubChem CID572363
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name1-methyl-4-(4-nitrophenyl)sulfinylbenzene
SMILESCc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H11NO3S/c1-10-2-6-12(7-3-10)18(17)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3
InChIKeyNDKZWHVDVTZQBG-UHFFFAOYSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-4-(4-nitrophenyl)sulfinylbenzene 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

CID 14655
CID 14655
CID 70871
CID 70871
CID 13720
CID 13720
CID 687125
CID 687125
CID 96633
CID 96633
CID 96708
CID 96708
CID 363136
CID 363136
CID 800082
CID 800082
CID 385956
CID 385956
CID 275685
CID 275685
CID 10661117
CID 10661117
CID 67667
CID 67667

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitrophenyl)sulfinylbenzene?
The IUPAC name of 1-methyl-4-(4-nitrophenyl)sulfinylbenzene (CID 572363) is 1-methyl-4-(4-nitrophenyl)sulfinylbenzene.
What is the SMILES notation for 1-methyl-4-(4-nitrophenyl)sulfinylbenzene?
The canonical SMILES for 1-methyl-4-(4-nitrophenyl)sulfinylbenzene is Cc1ccc(S(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-nitrophenyl)sulfinylbenzene?
The InChIKey is NDKZWHVDVTZQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-10-2-6-12(7-3-10)18(17)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3.
What are the key properties of 1-methyl-4-(4-nitrophenyl)sulfinylbenzene?
1-methyl-4-(4-nitrophenyl)sulfinylbenzene has a molecular weight of 261.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitrophenyl)sulfinylbenzene is sourced from PubChem (CID 572363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).