3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol

C18H22N2O4S — CID 24750081

IUPAC3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-19(2)13-14-12-15(24-11-5-10-21)8-9-17(14)25-18-7-4-3-6-16(18)20(22)23/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3
InChIKeyKDTHPSSPJCLGNT-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.57
Rot. Bonds9

About 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol

3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol (PubChem CID 24750081) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
PubChem CID24750081
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol
SMILESCN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-19(2)13-14-12-15(24-11-5-10-21)8-9-17(14)25-18-7-4-3-6-16(18)20(22)23/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3
InChIKeyKDTHPSSPJCLGNT-UHFFFAOYSA-N
XLogP3.57
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.57
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'}

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Related Compounds

CID 58036134
CID 58036134
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
CID 24750314
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 112819451
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol (CID 24750081) is 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol is CN(C)Cc1cc(OCCCO)ccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol?
The InChIKey is KDTHPSSPJCLGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19(2)13-14-12-15(24-11-5-10-21)8-9-17(14)25-18-7-4-3-6-16(18)20(22)23/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol?
3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol has a molecular weight of 362.45 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-4-(2-nitrophenyl)sulfanylphenoxy]propan-1-ol is sourced from PubChem (CID 24750081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).