1-methyl-4-(2-nitroethylsulfanyl)benzene

C9H11NO2S — CID 12060114

IUPAC1-methyl-4-(2-nitroethylsulfanyl)benzene
SMILESCc1ccc(SCC[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3
InChIKeyYKZRUTLXRLCWJT-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.36
Rot. Bonds4

About 1-methyl-4-(2-nitroethylsulfanyl)benzene

1-methyl-4-(2-nitroethylsulfanyl)benzene (PubChem CID 12060114) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-methyl-4-(2-nitroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-nitroethylsulfanyl)benzene
PubChem CID12060114
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-methyl-4-(2-nitroethylsulfanyl)benzene
SMILESCc1ccc(SCC[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3
InChIKeyYKZRUTLXRLCWJT-UHFFFAOYSA-N
XLogP2.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.36
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

1-(4-Methylthiophenyl)-2-nitroethene
CID 5702402
1-methylsulfanyl-4-[(Z)-2-nitroethenyl]benzene
CID 124390155
methyl 4-[(1E)-2-nitro-1-propenyl]phenyl sulfide
CID 5716712
1-Methylsulfanyl-4-(2-nitroethenyl)benzene
CID 2732226
Nitrostyrene
CID 6440121
1-Methyl-4-[(nitromethyl)sulfanyl]benzene
CID 11019525
1-(Methylsulfanyl)-4-(2-nitroethyl)benzene
CID 102472452
1-Methyl-4-(nitromethylsulfonyl)benzene
CID 2737305
Agn-PC-008edy
CID 11402698
1-Methyl-1-nitropropyl P-tolyl sulfone
CID 3513829
Benzene, [2-nitro-1-(2-propenylthio)ethyl]-
CID 568982
[[1-(Nitromethyl)cyclohexyl]thio]benzene
CID 10848368

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-nitroethylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(2-nitroethylsulfanyl)benzene (CID 12060114) is 1-methyl-4-(2-nitroethylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-nitroethylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(2-nitroethylsulfanyl)benzene is Cc1ccc(SCC[N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-4-(2-nitroethylsulfanyl)benzene?
The InChIKey is YKZRUTLXRLCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-4-(2-nitroethylsulfanyl)benzene?
1-methyl-4-(2-nitroethylsulfanyl)benzene has a molecular weight of 197.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-nitroethylsulfanyl)benzene is sourced from PubChem (CID 12060114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).