1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol

C15H21Cl2NO2S — CID 80595228

IUPAC1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCCS1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO2S/c16-13-5-3-6-14(17)15(13)20-10-11(19)8-18-9-12-4-1-2-7-21-12/h3,5-6,11-12,18-19H,1-2,4,7-10H2
InChIKeyVCMGMFMUALQNOW-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.61
Rot. Bonds7

About 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol

1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol (PubChem CID 80595228) has the molecular formula C15H21Cl2NO2S and a molecular weight of 350.31 g/mol. Its IUPAC name is 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
PubChem CID80595228
Molecular FormulaC15H21Cl2NO2S
Molecular Weight350.31 g/mol
Exact Mass349.07
IUPAC Name1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol
SMILESOC(CNCC1CCCCS1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO2S/c16-13-5-3-6-14(17)15(13)20-10-11(19)8-18-9-12-4-1-2-7-21-12/h3,5-6,11-12,18-19H,1-2,4,7-10H2
InChIKeyVCMGMFMUALQNOW-UHFFFAOYSA-N
XLogP3.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584775
3-[[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]cyclopentan-1-ol
CID 106129230
1-(2,6-dichlorophenoxy)-3-[(3-methylcyclopentyl)methylamino]propan-2-ol
CID 107412633
1-(3-ethylphenoxy)-3-(thiolan-2-ylmethylamino)propan-2-ol
CID 80584604
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]cyclohexan-1-ol
CID 62360958
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83120734
1-(2,6-dichlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581091
1-(2,6-dichlorophenoxy)-3-[(2,2-dimethylcyclopentyl)amino]propan-2-ol
CID 79856856
N-(2,6-dichlorophenyl)-2-(thian-2-ylmethylamino)acetamide
CID 80600328
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-N-propan-2-ylacetamide
CID 60909088
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 60908871

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol (CID 80595228) is 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol is OC(CNCC1CCCCS1)COc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol?
The InChIKey is VCMGMFMUALQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2S/c16-13-5-3-6-14(17)15(13)20-10-11(19)8-18-9-12-4-1-2-7-21-12/h3,5-6,11-12,18-19H,1-2,4,7-10H2.
What are the key properties of 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol?
1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol has a molecular weight of 350.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenoxy)-3-(thian-2-ylmethylamino)propan-2-ol is sourced from PubChem (CID 80595228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).