1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene

C8H8ClNO2S — CID 91881182

IUPAC1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
SMILESCSc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C8H8ClNO2S/c1-5-6(9)3-4-7(10(11)12)8(5)13-2/h3-4H,1-2H3
InChIKeyQGJOSNBWRRSPSG-UHFFFAOYSA-N
MW217.68 g/mol
LogP3.28
Rot. Bonds2

About 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene

1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene (PubChem CID 91881182) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
PubChem CID91881182
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
SMILESCSc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C8H8ClNO2S/c1-5-6(9)3-4-7(10(11)12)8(5)13-2/h3-4H,1-2H3
InChIKeyQGJOSNBWRRSPSG-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 53.28
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

3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
CID 131010212
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
8-chloro-2,3,4-trimethyl-5-nitroquinoline
CID 70613666

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene (CID 91881182) is 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene is CSc1c([N+](=O)[O-])ccc(Cl)c1C.
What is the InChIKey of 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene?
The InChIKey is QGJOSNBWRRSPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-5-6(9)3-4-7(10(11)12)8(5)13-2/h3-4H,1-2H3.
What are the key properties of 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene?
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene has a molecular weight of 217.68 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 91881182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).