4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol

C13H21NO2S — CID 106309503

IUPAC4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
SMILESCC(NCCSCCCO)c1ccc(O)cc1
InChIInChI=1S/C13H21NO2S/c1-11(12-3-5-13(16)6-4-12)14-7-10-17-9-2-8-15/h3-6,11,14-16H,2,7-10H2,1H3
InChIKeyJLVYKDRBDICCDB-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.16
Rot. Bonds8

About 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol

4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol (PubChem CID 106309503) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
PubChem CID106309503
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol
SMILESCC(NCCSCCCO)c1ccc(O)cc1
InChIInChI=1S/C13H21NO2S/c1-11(12-3-5-13(16)6-4-12)14-7-10-17-9-2-8-15/h3-6,11,14-16H,2,7-10H2,1H3
InChIKeyJLVYKDRBDICCDB-UHFFFAOYSA-N
XLogP2.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
CID 106309497
5-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103910694
4-[1-(3-aminopropylamino)ethyl]phenol
CID 60889322
4-[1-(2-aminoethylamino)ethyl]phenol
CID 60887563
3-[2-[1-(2-methoxyphenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 113261259
3-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 115717854
2-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]-4-methoxyphenol
CID 104582333
3-[2-[1-(2,3-dichlorophenyl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781904
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356259
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol?
The IUPAC name of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol (CID 106309503) is 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol.
What is the SMILES notation for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol?
The canonical SMILES for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol is CC(NCCSCCCO)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol?
The InChIKey is JLVYKDRBDICCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11(12-3-5-13(16)6-4-12)14-7-10-17-9-2-8-15/h3-6,11,14-16H,2,7-10H2,1H3.
What are the key properties of 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol?
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol has a molecular weight of 255.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]ethyl]phenol is sourced from PubChem (CID 106309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).