(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

C17H21NO4S — CID 2101327

IUPAC(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@@H](CNC[C@H]1COc2ccccc2O1)COCc1cccs1
InChIInChI=1S/C17H21NO4S/c19-13(10-20-12-15-4-3-7-23-15)8-18-9-14-11-21-16-5-1-2-6-17(16)22-14/h1-7,13-14,18-19H,8-12H2/t13-,14-/m0/s1
InChIKeyDKUJYDJVRJCUMJ-KBPBESRZSA-N
MW335.43 g/mol
LogP2.06
Rot. Bonds8

About (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 2101327) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID2101327
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESO[C@@H](CNC[C@H]1COc2ccccc2O1)COCc1cccs1
InChIInChI=1S/C17H21NO4S/c19-13(10-20-12-15-4-3-7-23-15)8-18-9-14-11-21-16-5-1-2-6-17(16)22-14/h1-7,13-14,18-19H,8-12H2/t13-,14-/m0/s1
InChIKeyDKUJYDJVRJCUMJ-KBPBESRZSA-N
XLogP2.06
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-[4-(3-Fluorophenoxy)piperidin-1-ium-1-yl]-1-thiophen-2-ylethanol
CID 51588355
2-((5-Iodothiophen-2-yl)(2-methoxyphenoxy)methyl)morpholine
CID 44438503
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol;oxalic acid
CID 3000143
1-Phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 12439371
1-[2-(Benzenesulfinyl)ethylamino]-3-phenoxypropan-2-ol
CID 12439372
1-[2-(Benzenesulfonyl)ethylamino]-3-phenoxypropan-2-ol
CID 12439373
1-Phenoxy-3-(3-phenylsulfanylpropylamino)propan-2-ol;hydrochloride
CID 12439375
1-(2-Methoxyphenoxy)-3-(2-phenylsulfanylethylamino)propan-2-ol;oxalic acid
CID 12439388
1-(4-Methoxyphenoxy)-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 12439389
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylpropanamide
CID 42916342
1-(2-Methoxyphenoxy)-3-[(1-thiophen-2-ylcyclopentyl)methylamino]propan-2-ol
CID 145966317
1-(2-Methoxyphenoxy)-3-[(4-thiophen-2-yloxan-4-yl)methylamino]propan-2-ol
CID 145972734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 2101327) is (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is O[C@@H](CNC[C@H]1COc2ccccc2O1)COCc1cccs1.
What is the InChIKey of (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is DKUJYDJVRJCUMJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-13(10-20-12-15-4-3-7-23-15)8-18-9-14-11-21-16-5-1-2-6-17(16)22-14/h1-7,13-14,18-19H,8-12H2/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 335.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 2101327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).