3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol

C15H15NO4S — CID 104590911

IUPAC3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
SMILESCC(C)Oc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15NO4S/c1-10(2)20-13-7-4-8-14(15(13)16(18)19)21-12-6-3-5-11(17)9-12/h3-10,17H,1-2H3
InChIKeyJKRPALFTSHMUSM-UHFFFAOYSA-N
MW305.36 g/mol
LogP4.24
Rot. Bonds5

About 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol

3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol (PubChem CID 104590911) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
PubChem CID104590911
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol
SMILESCC(C)Oc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15NO4S/c1-10(2)20-13-7-4-8-14(15(13)16(18)19)21-12-6-3-5-11(17)9-12/h3-10,17H,1-2H3
InChIKeyJKRPALFTSHMUSM-UHFFFAOYSA-N
XLogP4.24
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
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

3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
1-fluoro-2-nitro-3-propan-2-yloxybenzene
CID 53255569
1-fluoro-3-(3-methylphenyl)sulfanyl-2-nitrobenzene
CID 62688959
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
3-(5-bromo-4-fluoro-2-nitrophenyl)sulfanylphenol
CID 116739624
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
CID 11208654
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol?
The IUPAC name of 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol (CID 104590911) is 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol.
What is the SMILES notation for 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol?
The canonical SMILES for 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol is CC(C)Oc1cccc(Sc2cccc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol?
The InChIKey is JKRPALFTSHMUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10(2)20-13-7-4-8-14(15(13)16(18)19)21-12-6-3-5-11(17)9-12/h3-10,17H,1-2H3.
What are the key properties of 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol?
3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol has a molecular weight of 305.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-3-propan-2-yloxyphenyl)sulfanylphenol is sourced from PubChem (CID 104590911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).