1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

C14H22ClNO3S — CID 106247148

IUPAC1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)COc1ccccc1Cl
InChIInChI=1S/C14H22ClNO3S/c1-14(18,10-20-2)9-16-7-11(17)8-19-13-6-4-3-5-12(13)15/h3-6,11,16-18H,7-10H2,1-2H3
InChIKeyZIYPAPLTPGXOIY-UHFFFAOYSA-N
MW319.85 g/mol
LogP1.78
Rot. Bonds9

About 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 106247148) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID106247148
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSCC(C)(O)CNCC(O)COc1ccccc1Cl
InChIInChI=1S/C14H22ClNO3S/c1-14(18,10-20-2)9-16-7-11(17)8-19-13-6-4-3-5-12(13)15/h3-6,11,16-18H,7-10H2,1-2H3
InChIKeyZIYPAPLTPGXOIY-UHFFFAOYSA-N
XLogP1.78
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247232
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106147644
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-4-methoxy-2-methylbutan-2-ol
CID 106254970
1-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247000
5-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-4,4-dimethylpentan-1-ol
CID 106147203
1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247006
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253
1-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247300
3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropane-1,2-diol
CID 66185309
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981
1-(2-chlorophenoxy)-3-[[(E)-pent-3-enyl]amino]propan-2-ol
CID 113465593
5-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpentan-1-ol
CID 106160245

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 106247148) is 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSCC(C)(O)CNCC(O)COc1ccccc1Cl.
What is the InChIKey of 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is ZIYPAPLTPGXOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-14(18,10-20-2)9-16-7-11(17)8-19-13-6-4-3-5-12(13)15/h3-6,11,16-18H,7-10H2,1-2H3.
What are the key properties of 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 319.85 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 106247148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).