2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol

C12H17NO3S — CID 113374038

IUPAC2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
SMILESCC(CO)SCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3S/c1-8(5-14)17-6-10(13)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,14H,5-7,13H2,1H3
InChIKeyQXASJOFYXYZYPQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.53
Rot. Bonds5

About 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol

2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol (PubChem CID 113374038) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
PubChem CID113374038
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
SMILESCC(CO)SCC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3S/c1-8(5-14)17-6-10(13)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,14H,5-7,13H2,1H3
InChIKeyQXASJOFYXYZYPQ-UHFFFAOYSA-N
XLogP1.53
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanamine
CID 64633293
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine
CID 64614007
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol (CID 113374038) is 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol is CC(CO)SCC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol?
The InChIKey is QXASJOFYXYZYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(5-14)17-6-10(13)9-2-3-11-12(4-9)16-7-15-11/h2-4,8,10,14H,5-7,13H2,1H3.
What are the key properties of 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol?
2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol has a molecular weight of 255.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol is sourced from PubChem (CID 113374038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).