2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene

C11H13NO2S — CID 68743034

IUPAC2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene
SMILESC=Cc1cc([N+](=O)[O-])ccc1SC(C)C
InChIInChI=1S/C11H13NO2S/c1-4-9-7-10(12(13)14)5-6-11(9)15-8(2)3/h4-8H,1H2,2-3H3
InChIKeyIHEIRVZLEKMFET-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.74
Rot. Bonds4

About 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene

2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene (PubChem CID 68743034) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene
PubChem CID68743034
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene
SMILESC=Cc1cc([N+](=O)[O-])ccc1SC(C)C
InChIInChI=1S/C11H13NO2S/c1-4-9-7-10(12(13)14)5-6-11(9)15-8(2)3/h4-8H,1H2,2-3H3
InChIKeyIHEIRVZLEKMFET-UHFFFAOYSA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene?
The IUPAC name of 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene (CID 68743034) is 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene?
The canonical SMILES for 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene is C=Cc1cc([N+](=O)[O-])ccc1SC(C)C.
What is the InChIKey of 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene?
The InChIKey is IHEIRVZLEKMFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-4-9-7-10(12(13)14)5-6-11(9)15-8(2)3/h4-8H,1H2,2-3H3.
What are the key properties of 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene?
2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene has a molecular weight of 223.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-nitro-1-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 68743034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).