2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate

C22H32N2O2S — CID 157206246

IUPAC2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(N(C)C)cc1.CN(C)c1ccc(CCO)cc1
InChIInChI=1S/C12H17NOS.C10H15NO/c1-10(14)15-9-8-11-4-6-12(7-5-11)13(2)3;1-11(2)10-5-3-9(4-6-10)7-8-12/h4-7H,8-9H2,1-3H3;3-6,12H,7-8H2,1-2H3
InChIKeyARJXBQFMEBWUPQ-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate

2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate (PubChem CID 157206246) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
PubChem CID157206246
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1ccc(N(C)C)cc1.CN(C)c1ccc(CCO)cc1
InChIInChI=1S/C12H17NOS.C10H15NO/c1-10(14)15-9-8-11-4-6-12(7-5-11)13(2)3;1-11(2)10-5-3-9(4-6-10)7-8-12/h4-7H,8-9H2,1-3H3;3-6,12H,7-8H2,1-2H3
InChIKeyARJXBQFMEBWUPQ-UHFFFAOYSA-N
XLogP3.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N'-[3-[4-(dimethylamino)phenyl]propanoyl]-4-hydroxybutanehydrazide
CID 166378581
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
S-(3-phenylpropyl) ethanethioate
CID 11008825
2-[4-[4-(2-hydroxyethyl)-N-[4-(2-hydroxyethyl)phenyl]anilino]phenyl]ethanol
CID 20580135
2-[4-[1-[4-(dimethylamino)phenyl]ethylamino]phenyl]ethanol
CID 61238255
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
2-[4-(dimethylamino)phenyl]ethylurea;hydrochloride
CID 3032080
2-hydroxyethyl 2-[4-(dimethylamino)phenyl]acetate
CID 139785604
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate
CID 102015941
3-[4-(dimethylamino)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 79027322

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate?
The IUPAC name of 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate (CID 157206246) is 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate is CC(=O)SCCc1ccc(N(C)C)cc1.CN(C)c1ccc(CCO)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate?
The InChIKey is ARJXBQFMEBWUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.C10H15NO/c1-10(14)15-9-8-11-4-6-12(7-5-11)13(2)3;1-11(2)10-5-3-9(4-6-10)7-8-12/h4-7H,8-9H2,1-3H3;3-6,12H,7-8H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate?
2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate has a molecular weight of 388.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]ethanol;S-[2-[4-(dimethylamino)phenyl]ethyl] ethanethioate is sourced from PubChem (CID 157206246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).