[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol

C14H13NO4S — CID 63648194

IUPAC[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
SMILESCSc1ccccc1Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO4S/c1-20-14-5-3-2-4-13(14)19-12-7-6-10(9-16)8-11(12)15(17)18/h2-8,16H,9H2,1H3
InChIKeyLMYYQVFIVGCHJI-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.60
Rot. Bonds5

About [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol

[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol (PubChem CID 63648194) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
PubChem CID63648194
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
SMILESCSc1ccccc1Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO4S/c1-20-14-5-3-2-4-13(14)19-12-7-6-10(9-16)8-11(12)15(17)18/h2-8,16H,9H2,1H3
InChIKeyLMYYQVFIVGCHJI-UHFFFAOYSA-N
XLogP3.60
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577
[4-[3-(dimethylamino)phenoxy]-3-nitrophenyl]methanol
CID 61230213
1-hydroxy-4-[4-(hydroxymethyl)-2-nitrophenoxy]naphthalene-2-carboxylic acid
CID 11760043
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol?
The IUPAC name of [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol (CID 63648194) is [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol is CSc1ccccc1Oc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol?
The InChIKey is LMYYQVFIVGCHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-20-14-5-3-2-4-13(14)19-12-7-6-10(9-16)8-11(12)15(17)18/h2-8,16H,9H2,1H3.
What are the key properties of [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol?
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol has a molecular weight of 291.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol is sourced from PubChem (CID 63648194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).