2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine

C14H19NS — CID 80621999

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1CCCS1
InChIInChI=1S/C14H19NS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-2,4-5,11,13-14H,3,6-9,15H2
InChIKeyGEWOAQFGKFTTSU-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.94
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine (PubChem CID 80621999) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine
PubChem CID80621999
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1CCCS1
InChIInChI=1S/C14H19NS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-2,4-5,11,13-14H,3,6-9,15H2
InChIKeyGEWOAQFGKFTTSU-UHFFFAOYSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 66395638
1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine
CID 113383497
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylcyclohexyl)ethanamine
CID 66418421
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-cyclopentylethanamine
CID 64984186
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclobutylethyl]hydrazine
CID 105224519
2-(2-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80623175
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclopropylethyl]hydrazine
CID 105202555
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 105003349

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine (CID 80621999) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine is NC(CC1Cc2ccccc21)C1CCCS1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine?
The InChIKey is GEWOAQFGKFTTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c15-13(14-6-3-7-16-14)9-11-8-10-4-1-2-5-12(10)11/h1-2,4-5,11,13-14H,3,6-9,15H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine has a molecular weight of 233.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(thiolan-2-yl)ethanamine is sourced from PubChem (CID 80621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).