butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane

C13H21NO3S — CID 143417707

IUPACbutyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
SMILESC=S(=O)(CCCC)c1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C11H15NO3S.C2H6/c1-3-4-9-16(2,15)11-7-5-10(6-8-11)12(13)14;1-2/h5-8H,2-4,9H2,1H3;1-2H3
InChIKeyKTWUQBMEKJUMRZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.50
Rot. Bonds5

About butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane

butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane (PubChem CID 143417707) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane.

Molecular Properties

Compound Namebutyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
PubChem CID143417707
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namebutyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
SMILESC=S(=O)(CCCC)c1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C11H15NO3S.C2H6/c1-3-4-9-16(2,15)11-7-5-10(6-8-11)12(13)14;1-2/h5-8H,2-4,9H2,1H3;1-2H3
InChIKeyKTWUQBMEKJUMRZ-UHFFFAOYSA-N
XLogP3.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane?
The IUPAC name of butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane (CID 143417707) is butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane.
What is the SMILES notation for butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane?
The canonical SMILES for butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane is C=S(=O)(CCCC)c1ccc([N+](=O)[O-])cc1.CC.
What is the InChIKey of butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane?
The InChIKey is KTWUQBMEKJUMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.C2H6/c1-3-4-9-16(2,15)11-7-5-10(6-8-11)12(13)14;1-2/h5-8H,2-4,9H2,1H3;1-2H3.
What are the key properties of butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane?
butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane has a molecular weight of 271.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane is sourced from PubChem (CID 143417707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).