(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene

C11H15NO2S — CID 14613816

IUPAC(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene
SMILESCC(C)(C[N+](=O)[O-])SCc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-11(2,9-12(13)14)15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCXWMWQUHMRIALL-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.98
Rot. Bonds5

About (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene

(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene (PubChem CID 14613816) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene.

Molecular Properties

Compound Name(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene
PubChem CID14613816
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene
SMILESCC(C)(C[N+](=O)[O-])SCc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-11(2,9-12(13)14)15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyCXWMWQUHMRIALL-UHFFFAOYSA-N
XLogP2.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.98
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-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene?
The IUPAC name of (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene (CID 14613816) is (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene.
What is the SMILES notation for (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene?
The canonical SMILES for (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene is CC(C)(C[N+](=O)[O-])SCc1ccccc1.
What is the InChIKey of (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene?
The InChIKey is CXWMWQUHMRIALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,9-12(13)14)15-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene?
(2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene has a molecular weight of 225.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-nitropropan-2-yl)sulfanylmethylbenzene is sourced from PubChem (CID 14613816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).