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

C13H19NOS — CID 81202272

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)CC1Cc2ccccc21
InChIInChI=1S/C13H19NOS/c1-10(7-14)8-16(15)9-12-6-11-4-2-3-5-13(11)12/h2-5,10,12H,6-9,14H2,1H3
InChIKeyUSVHAZYFTQLBHK-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.67
Rot. Bonds5

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine (PubChem CID 81202272) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine
PubChem CID81202272
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine
SMILESCC(CN)CS(=O)CC1Cc2ccccc21
InChIInChI=1S/C13H19NOS/c1-10(7-14)8-16(15)9-12-6-11-4-2-3-5-13(11)12/h2-5,10,12H,6-9,14H2,1H3
InChIKeyUSVHAZYFTQLBHK-UHFFFAOYSA-N
XLogP1.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)ethanamine
CID 81175878
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)propan-2-amine
CID 81188957
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfinyl)butan-2-amine
CID 81194465
5-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 107221816
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
4-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 104680979
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-4-methoxyaniline
CID 81206722
1-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfinyl)butan-2-amine
CID 81194914

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine (CID 81202272) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine is CC(CN)CS(=O)CC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine?
The InChIKey is USVHAZYFTQLBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(7-14)8-16(15)9-12-6-11-4-2-3-5-13(11)12/h2-5,10,12H,6-9,14H2,1H3.
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine has a molecular weight of 237.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfinyl)-2-methylpropan-1-amine is sourced from PubChem (CID 81202272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).