2-(butoxymethyl)-4-nitrophenol;methanethiol

C12H19NO4S — CID 177163763

IUPAC2-(butoxymethyl)-4-nitrophenol;methanethiol
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1O.CS
InChIInChI=1S/C11H15NO4.CH4S/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13;1-2/h4-5,7,13H,2-3,6,8H2,1H3;2H,1H3
InChIKeyATVIWHJXOJAZRF-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.16
Rot. Bonds6

About 2-(butoxymethyl)-4-nitrophenol;methanethiol

2-(butoxymethyl)-4-nitrophenol;methanethiol (PubChem CID 177163763) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-(butoxymethyl)-4-nitrophenol;methanethiol.

Molecular Properties

Compound Name2-(butoxymethyl)-4-nitrophenol;methanethiol
PubChem CID177163763
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-(butoxymethyl)-4-nitrophenol;methanethiol
SMILESCCCCOCc1cc([N+](=O)[O-])ccc1O.CS
InChIInChI=1S/C11H15NO4.CH4S/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13;1-2/h4-5,7,13H,2-3,6,8H2,1H3;2H,1H3
InChIKeyATVIWHJXOJAZRF-UHFFFAOYSA-N
XLogP3.16
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(butoxymethyl)-4-nitrophenol
CID 177163753
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
[2-(2-butoxyethoxymethyl)-4-nitrophenyl]hydrazine
CID 62244516
2-butoxy-5-nitrophenol
CID 141158099
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
4-nitrophenol;1-nonoxynonane
CID 69294501
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-4-nitrophenol;methanethiol?
The IUPAC name of 2-(butoxymethyl)-4-nitrophenol;methanethiol (CID 177163763) is 2-(butoxymethyl)-4-nitrophenol;methanethiol.
What is the SMILES notation for 2-(butoxymethyl)-4-nitrophenol;methanethiol?
The canonical SMILES for 2-(butoxymethyl)-4-nitrophenol;methanethiol is CCCCOCc1cc([N+](=O)[O-])ccc1O.CS.
What is the InChIKey of 2-(butoxymethyl)-4-nitrophenol;methanethiol?
The InChIKey is ATVIWHJXOJAZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.CH4S/c1-2-3-6-16-8-9-7-10(12(14)15)4-5-11(9)13;1-2/h4-5,7,13H,2-3,6,8H2,1H3;2H,1H3.
What are the key properties of 2-(butoxymethyl)-4-nitrophenol;methanethiol?
2-(butoxymethyl)-4-nitrophenol;methanethiol has a molecular weight of 273.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-4-nitrophenol;methanethiol is sourced from PubChem (CID 177163763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).