2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol

C13H19NO2S — CID 115005306

IUPAC2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol
SMILESNC(CO)c1cccc(OC2CCSCC2)c1
InChIInChI=1S/C13H19NO2S/c14-13(9-15)10-2-1-3-12(8-10)16-11-4-6-17-7-5-11/h1-3,8,11,13,15H,4-7,9,14H2
InChIKeyWJKIZYMITLJMFO-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol

2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol (PubChem CID 115005306) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol.

Molecular Properties

Compound Name2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol
PubChem CID115005306
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol
SMILESNC(CO)c1cccc(OC2CCSCC2)c1
InChIInChI=1S/C13H19NO2S/c14-13(9-15)10-2-1-3-12(8-10)16-11-4-6-17-7-5-11/h1-3,8,11,13,15H,4-7,9,14H2
InChIKeyWJKIZYMITLJMFO-UHFFFAOYSA-N
XLogP1.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(3-cyclopropyloxyphenyl)ethanol
CID 129319999
(1R)-1-(3-cyclopentyloxyphenyl)ethane-1,2-diamine
CID 66517730
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanamine
CID 114521659
1-(3-cyclopropyloxyphenyl)-3-phenylpropan-1-amine
CID 114521595
1-(3-cyclopropyloxyphenyl)-2-(3-ethoxycyclobutyl)ethanamine
CID 103169721
1-[[3-(thian-4-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117413869
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
2-[4-(thian-4-yloxy)phenyl]propan-1-ol
CID 117384499
1-(3-cyclopropyloxyphenyl)-2,2-dimethylbutan-1-amine
CID 105051843
4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447899
2-cyclopropyl-1-(3-cyclopropyloxyphenyl)propan-1-amine
CID 105051847
1-(3-cyclopropyloxyphenyl)-2-(oxolan-2-yl)ethanamine
CID 114521505

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol?
The IUPAC name of 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol (CID 115005306) is 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol.
What is the SMILES notation for 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol?
The canonical SMILES for 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol is NC(CO)c1cccc(OC2CCSCC2)c1.
What is the InChIKey of 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol?
The InChIKey is WJKIZYMITLJMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-13(9-15)10-2-1-3-12(8-10)16-11-4-6-17-7-5-11/h1-3,8,11,13,15H,4-7,9,14H2.
What are the key properties of 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol?
2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol has a molecular weight of 253.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(thian-4-yloxy)phenyl]ethanol is sourced from PubChem (CID 115005306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).