4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol

C15H23NO5S — CID 89253882

IUPAC4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
SMILESCCCOc1cc([N+](=O)[O-])c(COCCCCS)cc1OC
InChIInChI=1S/C15H23NO5S/c1-3-6-21-15-10-13(16(17)18)12(9-14(15)19-2)11-20-7-4-5-8-22/h9-10,22H,3-8,11H2,1-2H3
InChIKeyGAZSOAWJASFQMO-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.62
Rot. Bonds11

About 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol

4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol (PubChem CID 89253882) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol.

Molecular Properties

Compound Name4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
PubChem CID89253882
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
SMILESCCCOc1cc([N+](=O)[O-])c(COCCCCS)cc1OC
InChIInChI=1S/C15H23NO5S/c1-3-6-21-15-10-13(16(17)18)12(9-14(15)19-2)11-20-7-4-5-8-22/h9-10,22H,3-8,11H2,1-2H3
InChIKeyGAZSOAWJASFQMO-UHFFFAOYSA-N
XLogP3.62
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
(4,5-diethoxy-2-nitrophenyl)methyl 4-sulfanylbutanoate
CID 163768257
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
N-ethyl-2-methoxy-5-nitro-4-(4-trimethoxysilylbutoxymethyl)aniline
CID 58722749

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol?
The IUPAC name of 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol (CID 89253882) is 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol.
What is the SMILES notation for 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol?
The canonical SMILES for 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol is CCCOc1cc([N+](=O)[O-])c(COCCCCS)cc1OC.
What is the InChIKey of 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol?
The InChIKey is GAZSOAWJASFQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-3-6-21-15-10-13(16(17)18)12(9-14(15)19-2)11-20-7-4-5-8-22/h9-10,22H,3-8,11H2,1-2H3.
What are the key properties of 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol?
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol has a molecular weight of 329.42 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol is sourced from PubChem (CID 89253882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).