1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol

C15H21Cl2NO2S — CID 80732828

IUPAC1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
SMILESCC1(CNCC(O)COc2cc(Cl)ccc2Cl)CCCS1
InChIInChI=1S/C15H21Cl2NO2S/c1-15(5-2-6-21-15)10-18-8-12(19)9-20-14-7-11(16)3-4-13(14)17/h3-4,7,12,18-19H,2,5-6,8-10H2,1H3
InChIKeyBGRXPERHUNUKQS-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.61
Rot. Bonds7

About 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol

1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol (PubChem CID 80732828) has the molecular formula C15H21Cl2NO2S and a molecular weight of 350.31 g/mol. Its IUPAC name is 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
PubChem CID80732828
Molecular FormulaC15H21Cl2NO2S
Molecular Weight350.31 g/mol
Exact Mass349.07
IUPAC Name1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
SMILESCC1(CNCC(O)COc2cc(Cl)ccc2Cl)CCCS1
InChIInChI=1S/C15H21Cl2NO2S/c1-15(5-2-6-21-15)10-18-8-12(19)9-20-14-7-11(16)3-4-13(14)17/h3-4,7,12,18-19H,2,5-6,8-10H2,1H3
InChIKeyBGRXPERHUNUKQS-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-(2,5-dichlorophenoxy)-3-[(2,2-dimethylcyclopentyl)amino]propan-2-ol
CID 79870883
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
methyl 2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60649077
1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 3542105
(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 2114447
3-[[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111839
1-(4-methylcyclohexyl)oxy-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol
CID 80722663
1-(2,5-difluorophenyl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
CID 80722671
2-[[3-(2,5-dichlorophenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909766
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-(2,5-dichlorophenoxy)-3-[1-(dimethylamino)propan-2-ylamino]propan-2-ol
CID 82939369
1-(2,5-dichlorophenoxy)-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633675

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol (CID 80732828) is 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol is CC1(CNCC(O)COc2cc(Cl)ccc2Cl)CCCS1.
What is the InChIKey of 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
The InChIKey is BGRXPERHUNUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2S/c1-15(5-2-6-21-15)10-18-8-12(19)9-20-14-7-11(16)3-4-13(14)17/h3-4,7,12,18-19H,2,5-6,8-10H2,1H3.
What are the key properties of 1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol?
1-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]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-(2,5-dichlorophenoxy)-3-[(2-methylthiolan-2-yl)methylamino]propan-2-ol is sourced from PubChem (CID 80732828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).