4-chloro-1-methylsulfanyl-2-nitrobenzene

C7H6ClNO2S — CID 12800965

IUPAC4-chloro-1-methylsulfanyl-2-nitrobenzene
SMILESCSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKeyFVYWHGBTHWHFQV-UHFFFAOYSA-N
MW203.65 g/mol
LogP2.97
Rot. Bonds2

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

4-chloro-1-methylsulfanyl-2-nitrobenzene (PubChem CID 12800965) has the molecular formula C7H6ClNO2S and a molecular weight of 203.65 g/mol. Its IUPAC name is 4-chloro-1-methylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-methylsulfanyl-2-nitrobenzene
PubChem CID12800965
Molecular FormulaC7H6ClNO2S
Molecular Weight203.65 g/mol
Exact Mass202.98
IUPAC Name4-chloro-1-methylsulfanyl-2-nitrobenzene
SMILESCSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKeyFVYWHGBTHWHFQV-UHFFFAOYSA-N
XLogP2.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.65
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylsulfanyl-2-nitrobenzene?
The IUPAC name of 4-chloro-1-methylsulfanyl-2-nitrobenzene (CID 12800965) is 4-chloro-1-methylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-methylsulfanyl-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-methylsulfanyl-2-nitrobenzene is CSc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methylsulfanyl-2-nitrobenzene?
The InChIKey is FVYWHGBTHWHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2S/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3.
What are the key properties of 4-chloro-1-methylsulfanyl-2-nitrobenzene?
4-chloro-1-methylsulfanyl-2-nitrobenzene has a molecular weight of 203.65 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 12800965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).