1-ethylsulfanyl-2-methyl-3-nitrobenzene

C9H11NO2S — CID 12807067

IUPAC1-ethylsulfanyl-2-methyl-3-nitrobenzene
SMILESCCSc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H11NO2S/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3
InChIKeyHNJJLVVSLXPZSD-UHFFFAOYSA-N
MW197.26 g/mol
LogP3.02
Rot. Bonds3

About 1-ethylsulfanyl-2-methyl-3-nitrobenzene

1-ethylsulfanyl-2-methyl-3-nitrobenzene (PubChem CID 12807067) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-ethylsulfanyl-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-ethylsulfanyl-2-methyl-3-nitrobenzene
PubChem CID12807067
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-ethylsulfanyl-2-methyl-3-nitrobenzene
SMILESCCSc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H11NO2S/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3
InChIKeyHNJJLVVSLXPZSD-UHFFFAOYSA-N
XLogP3.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 53.02
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

4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-iodo-1-nitro-3-propylsulfanylbenzene
CID 101002993
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-fluoro-5-methyl-4-[(2-methyl-3-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 175760476
3-ethylsulfanyl-4-nitroaniline
CID 19431123
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 66516496

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-2-methyl-3-nitrobenzene?
The IUPAC name of 1-ethylsulfanyl-2-methyl-3-nitrobenzene (CID 12807067) is 1-ethylsulfanyl-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-ethylsulfanyl-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-ethylsulfanyl-2-methyl-3-nitrobenzene is CCSc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-ethylsulfanyl-2-methyl-3-nitrobenzene?
The InChIKey is HNJJLVVSLXPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-13-9-6-4-5-8(7(9)2)10(11)12/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-2-methyl-3-nitrobenzene?
1-ethylsulfanyl-2-methyl-3-nitrobenzene has a molecular weight of 197.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-2-methyl-3-nitrobenzene is sourced from PubChem (CID 12807067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).