1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

C14H19Cl2NO2S — CID 80584775

IUPAC1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCS1)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2S/c15-13-4-3-11(6-14(13)16)19-9-10(18)7-17-8-12-2-1-5-20-12/h3-4,6,10,12,17-18H,1-2,5,7-9H2
InChIKeyCCWJOWVGVDATNP-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.22
Rot. Bonds7

About 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol

1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (PubChem CID 80584775) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
PubChem CID80584775
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCS1)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2S/c15-13-4-3-11(6-14(13)16)19-9-10(18)7-17-8-12-2-1-5-20-12/h3-4,6,10,12,17-18H,1-2,5,7-9H2
InChIKeyCCWJOWVGVDATNP-UHFFFAOYSA-N
XLogP3.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584604
1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
CID 80595228
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
1-(3,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713365
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol (CID 80584775) is 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is OC(CNCC1CCCS1)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
The InChIKey is CCWJOWVGVDATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c15-13-4-3-11(6-14(13)16)19-9-10(18)7-17-8-12-2-1-5-20-12/h3-4,6,10,12,17-18H,1-2,5,7-9H2.
What are the key properties of 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol?
1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol has a molecular weight of 336.28 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 80584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).