1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine

C13H13NO2S2 — CID 64614007

IUPAC1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine
SMILESNC(CSc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2S2/c14-10(7-18-13-2-1-5-17-13)9-3-4-11-12(6-9)16-8-15-11/h1-6,10H,7-8,14H2
InChIKeyOJRFVZBCNOLUHQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.27
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine

1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine (PubChem CID 64614007) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine
PubChem CID64614007
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine
SMILESNC(CSc1cccs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13NO2S2/c14-10(7-18-13-2-1-5-17-13)9-3-4-11-12(6-9)16-8-15-11/h1-6,10H,7-8,14H2
InChIKeyOJRFVZBCNOLUHQ-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanamine
CID 64649975
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
2-[2-amino-2-(1,3-benzodioxol-5-yl)ethyl]sulfanylpropan-1-ol
CID 113374038
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)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527433
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine (CID 64614007) is 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine is NC(CSc1cccs1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine?
The InChIKey is OJRFVZBCNOLUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c14-10(7-18-13-2-1-5-17-13)9-3-4-11-12(6-9)16-8-15-11/h1-6,10H,7-8,14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine?
1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine has a molecular weight of 279.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfanylethanamine is sourced from PubChem (CID 64614007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).