4-nitrophenol;tris(dimethylamino)sulfanium

C12H23N4O3S+ — CID 159014687

IUPAC4-nitrophenol;tris(dimethylamino)sulfanium
SMILESCN(C)[S+](N(C)C)N(C)C.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H18N3S.C6H5NO3/c1-7(2)10(8(3)4)9(5)6;8-6-3-1-5(2-4-6)7(9)10/h1-6H3;1-4,8H/q+1;
InChIKeyJSXZXVSONMUWFW-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.33
Rot. Bonds4

About 4-nitrophenol;tris(dimethylamino)sulfanium

4-nitrophenol;tris(dimethylamino)sulfanium (PubChem CID 159014687) has the molecular formula C12H23N4O3S+ and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-nitrophenol;tris(dimethylamino)sulfanium.

Molecular Properties

Compound Name4-nitrophenol;tris(dimethylamino)sulfanium
PubChem CID159014687
Molecular FormulaC12H23N4O3S+
Molecular Weight303.41 g/mol
Exact Mass303.15
IUPAC Name4-nitrophenol;tris(dimethylamino)sulfanium
SMILESCN(C)[S+](N(C)C)N(C)C.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H18N3S.C6H5NO3/c1-7(2)10(8(3)4)9(5)6;8-6-3-1-5(2-4-6)7(9)10/h1-6H3;1-4,8H/q+1;
InChIKeyJSXZXVSONMUWFW-UHFFFAOYSA-N
XLogP1.33
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
4-nitrophenol;propan-2-one
CID 18924338
calcium;hydride;4-nitrophenol
CID 173414286
4-methylphenol;4-nitrophenol
CID 68529378
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
N,N-dipropylnitrous amide;4-nitrophenol
CID 138628252
1-chloropentane;4-nitrophenol
CID 175271620
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
CID 6330464
CID 6330464
N'-(4-hydroxyphenyl)-N'-methyl-N-(4-nitrophenyl)oxamide
CID 108513177

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenol;tris(dimethylamino)sulfanium?
The IUPAC name of 4-nitrophenol;tris(dimethylamino)sulfanium (CID 159014687) is 4-nitrophenol;tris(dimethylamino)sulfanium.
What is the SMILES notation for 4-nitrophenol;tris(dimethylamino)sulfanium?
The canonical SMILES for 4-nitrophenol;tris(dimethylamino)sulfanium is CN(C)[S+](N(C)C)N(C)C.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-nitrophenol;tris(dimethylamino)sulfanium?
The InChIKey is JSXZXVSONMUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N3S.C6H5NO3/c1-7(2)10(8(3)4)9(5)6;8-6-3-1-5(2-4-6)7(9)10/h1-6H3;1-4,8H/q+1;.
What are the key properties of 4-nitrophenol;tris(dimethylamino)sulfanium?
4-nitrophenol;tris(dimethylamino)sulfanium has a molecular weight of 303.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenol;tris(dimethylamino)sulfanium is sourced from PubChem (CID 159014687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).