2-methoxy-6-nitro-4-(sulfanylmethyl)phenol

C8H9NO4S — CID 116987643

IUPAC2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
SMILESCOc1cc(CS)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H9NO4S/c1-13-7-3-5(4-14)2-6(8(7)10)9(11)12/h2-3,10,14H,4H2,1H3
InChIKeyXPFIAOBIGZTNEB-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.74
Rot. Bonds3

About 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol

2-methoxy-6-nitro-4-(sulfanylmethyl)phenol (PubChem CID 116987643) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
PubChem CID116987643
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
SMILESCOc1cc(CS)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H9NO4S/c1-13-7-3-5(4-14)2-6(8(7)10)9(11)12/h2-3,10,14H,4H2,1H3
InChIKeyXPFIAOBIGZTNEB-UHFFFAOYSA-N
XLogP1.74
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
CID 116987626
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
CID 112720332
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methylphenyl)propanoic acid
CID 112720335
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoic acid
CID 112720344
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
CID 1377367
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol?
The IUPAC name of 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol (CID 116987643) is 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol is COc1cc(CS)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol?
The InChIKey is XPFIAOBIGZTNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-7-3-5(4-14)2-6(8(7)10)9(11)12/h2-3,10,14H,4H2,1H3.
What are the key properties of 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol?
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol has a molecular weight of 215.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-(sulfanylmethyl)phenol is sourced from PubChem (CID 116987643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).