ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium

C13H24FN2OS+ — CID 177032095

IUPACethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium
SMILESCC.CCC[N+](O)(S)Nc1ccc(F)c(C)c1C
InChIInChI=1S/C11H18FN2OS.C2H6/c1-4-7-14(15,16)13-11-6-5-10(12)8(2)9(11)3;1-2/h5-6,13,15-16H,4,7H2,1-3H3;1-2H3/q+1;
InChIKeyZJGJIDFFXQTKDT-UHFFFAOYSA-N
MW275.41 g/mol
LogP4.26
Rot. Bonds4

About ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium

ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium (PubChem CID 177032095) has the molecular formula C13H24FN2OS+ and a molecular weight of 275.41 g/mol. Its IUPAC name is ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium.

Molecular Properties

Compound Nameethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium
PubChem CID177032095
Molecular FormulaC13H24FN2OS+
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium
SMILESCC.CCC[N+](O)(S)Nc1ccc(F)c(C)c1C
InChIInChI=1S/C11H18FN2OS.C2H6/c1-4-7-14(15,16)13-11-6-5-10(12)8(2)9(11)3;1-2/h5-6,13,15-16H,4,7H2,1-3H3;1-2H3/q+1;
InChIKeyZJGJIDFFXQTKDT-UHFFFAOYSA-N
XLogP4.26
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N,2,3-trimethylaniline
CID 155403467
1-(bromomethyl)-4-fluoro-2,3-dimethylbenzene
CID 91117287
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CID 19915579
2,4-difluoro-N,3-dimethylaniline
CID 134441747
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
3-fluoro-2-methyl-N-octylaniline
CID 55191614
3,6-difluoro-2-methylphenol
CID 66721696
2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
CID 143643780
N-(2,4-difluoro-3-methylphenyl)methanesulfinamide;ethane
CID 163229300
N-[(3-bromo-6-fluoro-2-methylphenyl)methyl]hydroxylamine
CID 84796698
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
N-(3-chloro-4-fluoro-2-methylphenyl)propanamide
CID 159195412

Frequently Asked Questions

What is the IUPAC name of ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium?
The IUPAC name of ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium (CID 177032095) is ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium.
What is the SMILES notation for ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium?
The canonical SMILES for ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium is CC.CCC[N+](O)(S)Nc1ccc(F)c(C)c1C.
What is the InChIKey of ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium?
The InChIKey is ZJGJIDFFXQTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN2OS.C2H6/c1-4-7-14(15,16)13-11-6-5-10(12)8(2)9(11)3;1-2/h5-6,13,15-16H,4,7H2,1-3H3;1-2H3/q+1;.
What are the key properties of ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium?
ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium has a molecular weight of 275.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-fluoro-2,3-dimethylanilino)-hydroxy-propyl-sulfanylazanium is sourced from PubChem (CID 177032095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).