1-chloro-2-methyl-4-nitrobenzene;sulfane

C7H8ClNO2S — CID 162192887

IUPAC1-chloro-2-methyl-4-nitrobenzene;sulfane
SMILESCc1cc([N+](=O)[O-])ccc1Cl.S
InChIInChI=1S/C7H6ClNO2.H2S/c1-5-4-6(9(10)11)2-3-7(5)8;/h2-4H,1H3;1H2
InChIKeyBLVDSYAVBDCFLI-UHFFFAOYSA-N
MW205.67 g/mol
LogP2.67
Rot. Bonds1

About 1-chloro-2-methyl-4-nitrobenzene;sulfane

1-chloro-2-methyl-4-nitrobenzene;sulfane (PubChem CID 162192887) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-nitrobenzene;sulfane.

Molecular Properties

Compound Name1-chloro-2-methyl-4-nitrobenzene;sulfane
PubChem CID162192887
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name1-chloro-2-methyl-4-nitrobenzene;sulfane
SMILESCc1cc([N+](=O)[O-])ccc1Cl.S
InChIInChI=1S/C7H6ClNO2.H2S/c1-5-4-6(9(10)11)2-3-7(5)8;/h2-4H,1H3;1H2
InChIKeyBLVDSYAVBDCFLI-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
2-chloro-5-nitrobenzenesulfinate
CID 5228765
N-chloro-2-methyl-4-nitroaniline
CID 134879883
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-chloro-6-methyl-4-nitrobenzenethiol
CID 119001206
1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
CID 118230894
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-nitrobenzene;sulfane?
The IUPAC name of 1-chloro-2-methyl-4-nitrobenzene;sulfane (CID 162192887) is 1-chloro-2-methyl-4-nitrobenzene;sulfane.
What is the SMILES notation for 1-chloro-2-methyl-4-nitrobenzene;sulfane?
The canonical SMILES for 1-chloro-2-methyl-4-nitrobenzene;sulfane is Cc1cc([N+](=O)[O-])ccc1Cl.S.
What is the InChIKey of 1-chloro-2-methyl-4-nitrobenzene;sulfane?
The InChIKey is BLVDSYAVBDCFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.H2S/c1-5-4-6(9(10)11)2-3-7(5)8;/h2-4H,1H3;1H2.
What are the key properties of 1-chloro-2-methyl-4-nitrobenzene;sulfane?
1-chloro-2-methyl-4-nitrobenzene;sulfane has a molecular weight of 205.67 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-nitrobenzene;sulfane is sourced from PubChem (CID 162192887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).