1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene

C8H8ClNO2S — CID 131010212

IUPAC1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
SMILESCSc1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3
InChIKeyYMXLIRAABLZGJZ-UHFFFAOYSA-N
MW217.68 g/mol
LogP3.28
Rot. Bonds2

About 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene

1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene (PubChem CID 131010212) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
PubChem CID131010212
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
SMILESCSc1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3
InChIKeyYMXLIRAABLZGJZ-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

2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
sodium 3-chloro-4-methyl-5-nitrobenzenesulfinate
CID 165455370
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-bromo-6-chloro-3-methyl-4-nitropyridine
CID 119011436

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene?
The IUPAC name of 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene (CID 131010212) is 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene is CSc1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene?
The InChIKey is YMXLIRAABLZGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene?
1-chloro-2-methyl-5-methylsulfanyl-3-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-5-methylsulfanyl-3-nitrobenzene is sourced from PubChem (CID 131010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).