1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

C13H20ClNO2S — CID 106247006

IUPAC1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO2S/c1-13(17,9-18-2)8-15-7-12(16)10-5-3-4-6-11(10)14/h3-6,12,15-17H,7-9H2,1-2H3
InChIKeyNRVRDIRMRWYITG-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.08
Rot. Bonds7

About 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106247006) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106247006
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO2S/c1-13(17,9-18-2)8-15-7-12(16)10-5-3-4-6-11(10)14/h3-6,12,15-17H,7-9H2,1-2H3
InChIKeyNRVRDIRMRWYITG-UHFFFAOYSA-N
XLogP2.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-2-ol
CID 65106313
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3,3-dimethylbutan-1-ol
CID 106146601
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247148
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
1-(2-chlorophenyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethanol
CID 80526598
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol
CID 113493949
1-(2-chlorophenyl)-2-(3-methylpentan-3-ylamino)ethanol
CID 113253717
1-[[2-(2,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-methylbutan-2-ol
CID 65106659
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 106247006) is 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCC(O)c1ccccc1Cl.
What is the InChIKey of 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is NRVRDIRMRWYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-13(17,9-18-2)8-15-7-12(16)10-5-3-4-6-11(10)14/h3-6,12,15-17H,7-9H2,1-2H3.
What are the key properties of 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 289.83 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106247006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).