1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene

C13H10ClNO2S — CID 91880583

IUPAC1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(CCl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9H2
InChIKeyDDOHMGMRUDPUOU-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene

1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene (PubChem CID 91880583) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
PubChem CID91880583
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(CCl)cc1
InChIInChI=1S/C13H10ClNO2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9H2
InChIKeyDDOHMGMRUDPUOU-UHFFFAOYSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene 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

[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
CID 168807360
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
N-[[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160174
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
2-bromo-3-fluoro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 107540835
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene?
The IUPAC name of 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene (CID 91880583) is 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene is O=[N+]([O-])c1ccccc1Sc1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene?
The InChIKey is DDOHMGMRUDPUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9H2.
What are the key properties of 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene?
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene has a molecular weight of 279.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene is sourced from PubChem (CID 91880583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).