1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene

C14H12ClNO2S — CID 104839253

IUPAC1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
SMILESCc1cccc(CSc2cccc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(15)14(13)16(17)18/h2-8H,9H2,1H3
InChIKeyQXIXMKDKCMHPPB-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.85
Rot. Bonds4

About 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene

1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene (PubChem CID 104839253) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
PubChem CID104839253
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
SMILESCc1cccc(CSc2cccc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C14H12ClNO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(15)14(13)16(17)18/h2-8H,9H2,1H3
InChIKeyQXIXMKDKCMHPPB-UHFFFAOYSA-N
XLogP4.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.85
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'}

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Related Compounds

4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809010
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343
3-chloro-4-[(3-methylphenyl)methylsulfanyl]benzonitrile
CID 55225111
4-chloro-5-fluoro-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 114089214
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
5-iodo-2-[(3-methylphenyl)methylsulfanyl]aniline
CID 66081378
2-(2-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 62771955
1-[2-[(3-methylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 112677690

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene?
The IUPAC name of 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene (CID 104839253) is 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene is Cc1cccc(CSc2cccc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene?
The InChIKey is QXIXMKDKCMHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-10-4-2-5-11(8-10)9-19-13-7-3-6-12(15)14(13)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene?
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene has a molecular weight of 293.78 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene is sourced from PubChem (CID 104839253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).