2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine

C11H15NOS — CID 81175878

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine
SMILESNCCS(=O)CC1Cc2ccccc21
InChIInChI=1S/C11H15NOS/c12-5-6-14(13)8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8,12H2
InChIKeyNNMMCMSVJJHOKR-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.03
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine (PubChem CID 81175878) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine
PubChem CID81175878
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine
SMILESNCCS(=O)CC1Cc2ccccc21
InChIInChI=1S/C11H15NOS/c12-5-6-14(13)8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8,12H2
InChIKeyNNMMCMSVJJHOKR-UHFFFAOYSA-N
XLogP1.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine
CID 81202272
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-chloroaniline
CID 81180134
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)butan-2-amine
CID 81194465
3-[[(1R)-2-amino-2,3-dihydro-1H-inden-1-yl]methylsulfinyl]propan-1-ol
CID 142999065
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propanoic acid
CID 63771127
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
CID 81186387
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline
CID 81206722
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)ethylhydrazine
CID 105220809

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine (CID 81175878) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine is NCCS(=O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine?
The InChIKey is NNMMCMSVJJHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-5-6-14(13)8-10-7-9-3-1-2-4-11(9)10/h1-4,10H,5-8,12H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine has a molecular weight of 209.31 g/mol, XLogP of 1.03, 4 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-trienylmethylsulfinyl)ethanamine is sourced from PubChem (CID 81175878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).