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

C8H8ClNO2S — CID 130935670

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

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

1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene (PubChem CID 130935670) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
PubChem CID130935670
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
SMILESCSc1cc(C)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO2S/c1-5-3-6(9)8(10(11)12)7(4-5)13-2/h3-4H,1-2H3
InChIKeyKLAREAVLSOJMEL-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

2,6-dimethyl-4-methylsulfanyl-3-nitropyridine
CID 10512161
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
1-chloro-5-methyl-2-nitro-3-(trifluoromethoxy)benzene
CID 134629875
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-chloro-5-methyl-4-nitroaniline
CID 130951026
1-chloro-3-[(3-methylphenyl)methylsulfanyl]-2-nitrobenzene
CID 104839253
1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134630196
N-(2-chloro-4,6-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 26200107

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene?
The IUPAC name of 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene (CID 130935670) is 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene is CSc1cc(C)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene?
The InChIKey is KLAREAVLSOJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-5-3-6(9)8(10(11)12)7(4-5)13-2/h3-4H,1-2H3.
What are the key properties of 1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene?
1-chloro-5-methyl-3-methylsulfanyl-2-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-5-methyl-3-methylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 130935670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).