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

C12H17NO2S — CID 14613818

IUPAC(2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene
SMILESCCC(C)(C[N+](=O)[O-])SCc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-12(2,10-13(14)15)16-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyVKPSCHVLIGKZLV-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.37
Rot. Bonds6

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

(2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene (PubChem CID 14613818) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene.

Molecular Properties

Compound Name(2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene
PubChem CID14613818
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene
SMILESCCC(C)(C[N+](=O)[O-])SCc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-3-12(2,10-13(14)15)16-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyVKPSCHVLIGKZLV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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-nitrobutan-2-yl)sulfanylmethylbenzene?
The IUPAC name of (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene (CID 14613818) is (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene.
What is the SMILES notation for (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene?
The canonical SMILES for (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene is CCC(C)(C[N+](=O)[O-])SCc1ccccc1.
What is the InChIKey of (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene?
The InChIKey is VKPSCHVLIGKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-12(2,10-13(14)15)16-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene?
(2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene has a molecular weight of 239.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-nitrobutan-2-yl)sulfanylmethylbenzene is sourced from PubChem (CID 14613818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).