(1-butan-2-ylsulfanyl-2-nitroethyl)benzene

C12H17NO2S — CID 24808827

IUPAC(1-butan-2-ylsulfanyl-2-nitroethyl)benzene
SMILESCCC(C)SC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-10(2)16-12(9-13(14)15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyVAQIBMBRYAXNGR-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.54
Rot. Bonds6

About (1-butan-2-ylsulfanyl-2-nitroethyl)benzene

(1-butan-2-ylsulfanyl-2-nitroethyl)benzene (PubChem CID 24808827) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (1-butan-2-ylsulfanyl-2-nitroethyl)benzene.

Molecular Properties

Compound Name(1-butan-2-ylsulfanyl-2-nitroethyl)benzene
PubChem CID24808827
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(1-butan-2-ylsulfanyl-2-nitroethyl)benzene
SMILESCCC(C)SC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-10(2)16-12(9-13(14)15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyVAQIBMBRYAXNGR-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.54
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 (1-butan-2-ylsulfanyl-2-nitroethyl)benzene?
The IUPAC name of (1-butan-2-ylsulfanyl-2-nitroethyl)benzene (CID 24808827) is (1-butan-2-ylsulfanyl-2-nitroethyl)benzene.
What is the SMILES notation for (1-butan-2-ylsulfanyl-2-nitroethyl)benzene?
The canonical SMILES for (1-butan-2-ylsulfanyl-2-nitroethyl)benzene is CCC(C)SC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1-butan-2-ylsulfanyl-2-nitroethyl)benzene?
The InChIKey is VAQIBMBRYAXNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-10(2)16-12(9-13(14)15)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of (1-butan-2-ylsulfanyl-2-nitroethyl)benzene?
(1-butan-2-ylsulfanyl-2-nitroethyl)benzene has a molecular weight of 239.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylsulfanyl-2-nitroethyl)benzene is sourced from PubChem (CID 24808827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).