2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol

C17H22N2O2S — CID 24748794

IUPAC2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
SMILESCN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
InChIInChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
InChIKeyCFBLMCGUBGGURK-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.85
Rot. Bonds7

About 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol

2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol (PubChem CID 24748794) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
PubChem CID24748794
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol
SMILESCN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N
InChIInChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3
InChIKeyCFBLMCGUBGGURK-UHFFFAOYSA-N
XLogP2.85
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The IUPAC name of 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol (CID 24748794) is 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol is CN(C)Cc1cc(OCCO)ccc1Sc1ccccc1N.
What is the InChIKey of 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
The InChIKey is CFBLMCGUBGGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-19(2)12-13-11-14(21-10-9-20)7-8-16(13)22-17-6-4-3-5-15(17)18/h3-8,11,20H,9-10,12,18H2,1-2H3.
What are the key properties of 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol?
2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol has a molecular weight of 318.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminophenyl)sulfanyl-3-[(dimethylamino)methyl]phenoxy]ethanol is sourced from PubChem (CID 24748794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).