1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol

C15H21NO3S — CID 80722607

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
SMILESCC1(CNCC(O)c2ccc3c(c2)OCO3)CCCS1
InChIInChI=1S/C15H21NO3S/c1-15(5-2-6-20-15)9-16-8-12(17)11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12,16-17H,2,5-6,8-10H2,1H3
InChIKeyTTZJFPRCOJNRKP-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.32
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol (PubChem CID 80722607) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
PubChem CID80722607
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
SMILESCC1(CNCC(O)c2ccc3c(c2)OCO3)CCCS1
InChIInChI=1S/C15H21NO3S/c1-15(5-2-6-20-15)9-16-8-12(17)11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12,16-17H,2,5-6,8-10H2,1H3
InChIKeyTTZJFPRCOJNRKP-UHFFFAOYSA-N
XLogP2.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(2,5-difluorophenyl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol
CID 80722671
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol (CID 80722607) is 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol is CC1(CNCC(O)c2ccc3c(c2)OCO3)CCCS1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol?
The InChIKey is TTZJFPRCOJNRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(5-2-6-20-15)9-16-8-12(17)11-3-4-13-14(7-11)19-10-18-13/h3-4,7,12,16-17H,2,5-6,8-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol has a molecular weight of 295.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(2-methylthiolan-2-yl)methylamino]ethanol is sourced from PubChem (CID 80722607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).