4-ethyl-2-methylsulfanyl-1-nitrobenzene

C9H11NO2S — CID 91881019

IUPAC4-ethyl-2-methylsulfanyl-1-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])c(SC)c1
InChIInChI=1S/C9H11NO2S/c1-3-7-4-5-8(10(11)12)9(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyCBLOJEMYNFPAEB-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.88
Rot. Bonds3

About 4-ethyl-2-methylsulfanyl-1-nitrobenzene

4-ethyl-2-methylsulfanyl-1-nitrobenzene (PubChem CID 91881019) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 4-ethyl-2-methylsulfanyl-1-nitrobenzene.

Molecular Properties

Compound Name4-ethyl-2-methylsulfanyl-1-nitrobenzene
PubChem CID91881019
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name4-ethyl-2-methylsulfanyl-1-nitrobenzene
SMILESCCc1ccc([N+](=O)[O-])c(SC)c1
InChIInChI=1S/C9H11NO2S/c1-3-7-4-5-8(10(11)12)9(6-7)13-2/h4-6H,3H2,1-2H3
InChIKeyCBLOJEMYNFPAEB-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
N-(2-hydroxy-2-methylpropyl)-3-methylsulfanyl-4-nitrobenzamide
CID 134507911
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
3-ethylsulfanyl-4-nitroaniline
CID 19431123
4-(3-chloropropyl)-1-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118849228
3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
CID 134507873
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methylsulfanyl-1-nitrobenzene?
The IUPAC name of 4-ethyl-2-methylsulfanyl-1-nitrobenzene (CID 91881019) is 4-ethyl-2-methylsulfanyl-1-nitrobenzene.
What is the SMILES notation for 4-ethyl-2-methylsulfanyl-1-nitrobenzene?
The canonical SMILES for 4-ethyl-2-methylsulfanyl-1-nitrobenzene is CCc1ccc([N+](=O)[O-])c(SC)c1.
What is the InChIKey of 4-ethyl-2-methylsulfanyl-1-nitrobenzene?
The InChIKey is CBLOJEMYNFPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-3-7-4-5-8(10(11)12)9(6-7)13-2/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methylsulfanyl-1-nitrobenzene?
4-ethyl-2-methylsulfanyl-1-nitrobenzene has a molecular weight of 197.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methylsulfanyl-1-nitrobenzene is sourced from PubChem (CID 91881019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).