2-(3-nitro-5-propoxyphenyl)sulfanylphenol

C15H15NO4S — CID 80744300

IUPAC2-(3-nitro-5-propoxyphenyl)sulfanylphenol
SMILESCCCOc1cc(Sc2ccccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4S/c1-2-7-20-12-8-11(16(18)19)9-13(10-12)21-15-6-4-3-5-14(15)17/h3-6,8-10,17H,2,7H2,1H3
InChIKeyPFJVGPYOIFFXIC-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.24
Rot. Bonds6

About 2-(3-nitro-5-propoxyphenyl)sulfanylphenol

2-(3-nitro-5-propoxyphenyl)sulfanylphenol (PubChem CID 80744300) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-(3-nitro-5-propoxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name2-(3-nitro-5-propoxyphenyl)sulfanylphenol
PubChem CID80744300
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name2-(3-nitro-5-propoxyphenyl)sulfanylphenol
SMILESCCCOc1cc(Sc2ccccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4S/c1-2-7-20-12-8-11(16(18)19)9-13(10-12)21-15-6-4-3-5-14(15)17/h3-6,8-10,17H,2,7H2,1H3
InChIKeyPFJVGPYOIFFXIC-UHFFFAOYSA-N
XLogP4.24
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.24
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

2-(4-nitro-3-propoxyphenyl)sulfanylphenol
CID 63675859
2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 80738257
2-methyl-2-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 81227806
2-(3-nitro-5-propoxyphenoxy)aniline
CID 80743976
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
2-butoxy-5-nitrophenol
CID 141158099
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
N-(2-methyl-3-methylsulfanylpropyl)-3-nitro-5-propoxyaniline
CID 80724710
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-5-propoxyphenyl)sulfanylphenol?
The IUPAC name of 2-(3-nitro-5-propoxyphenyl)sulfanylphenol (CID 80744300) is 2-(3-nitro-5-propoxyphenyl)sulfanylphenol.
What is the SMILES notation for 2-(3-nitro-5-propoxyphenyl)sulfanylphenol?
The canonical SMILES for 2-(3-nitro-5-propoxyphenyl)sulfanylphenol is CCCOc1cc(Sc2ccccc2O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-5-propoxyphenyl)sulfanylphenol?
The InChIKey is PFJVGPYOIFFXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-2-7-20-12-8-11(16(18)19)9-13(10-12)21-15-6-4-3-5-14(15)17/h3-6,8-10,17H,2,7H2,1H3.
What are the key properties of 2-(3-nitro-5-propoxyphenyl)sulfanylphenol?
2-(3-nitro-5-propoxyphenyl)sulfanylphenol has a molecular weight of 305.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-5-propoxyphenyl)sulfanylphenol is sourced from PubChem (CID 80744300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).