2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride

C10H16ClNOS — CID 21425276

IUPAC2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride
SMILESCOCCN.Cl.c1ccc2c(c1)CS2
InChIInChI=1S/C7H6S.C3H9NO.ClH/c1-2-4-7-6(3-1)5-8-7;1-5-3-2-4;/h1-4H,5H2;2-4H2,1H3;1H
InChIKeyYYSFAZXNPHEYBC-UHFFFAOYSA-N
MW233.76 g/mol
LogP2.31
Rot. Bonds2

About 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride

2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride (PubChem CID 21425276) has the molecular formula C10H16ClNOS and a molecular weight of 233.76 g/mol. Its IUPAC name is 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride.

Molecular Properties

Compound Name2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride
PubChem CID21425276
Molecular FormulaC10H16ClNOS
Molecular Weight233.76 g/mol
Exact Mass233.06
IUPAC Name2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride
SMILESCOCCN.Cl.c1ccc2c(c1)CS2
InChIInChI=1S/C7H6S.C3H9NO.ClH/c1-2-4-7-6(3-1)5-8-7;1-5-3-2-4;/h1-4H,5H2;2-4H2,1H3;1H
InChIKeyYYSFAZXNPHEYBC-UHFFFAOYSA-N
XLogP2.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-amino-2-methylbutyl)amino]ethyl]-2-methylbutane-1,4-diamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene
CID 70397640
2-methoxyethanamine;toluene
CID 91320732
2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)ethanamine
CID 79221930
11-(2-aminoethyl)-6H-benzo[c][1]benzothiepine-11-carbonitrile
CID 20535753
ethyl 6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylate
CID 142647601
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
CID 84616470
4-ethyl-4H-thiochromen-3-one
CID 163908052
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine;hydrochloride
CID 146502612
4H-thiochromen-3-one
CID 158138999
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methoxybutan-1-amine
CID 105190083
N,N-dimethylmethanamine;2-methoxyethanamine
CID 172823612

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride?
The IUPAC name of 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride (CID 21425276) is 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride.
What is the SMILES notation for 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride?
The canonical SMILES for 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride is COCCN.Cl.c1ccc2c(c1)CS2.
What is the InChIKey of 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride?
The InChIKey is YYSFAZXNPHEYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S.C3H9NO.ClH/c1-2-4-7-6(3-1)5-8-7;1-5-3-2-4;/h1-4H,5H2;2-4H2,1H3;1H.
What are the key properties of 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride?
2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride has a molecular weight of 233.76 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride is sourced from PubChem (CID 21425276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).