1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine

C12H17NS — CID 66419915

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1Cc2ccccc21
InChIInChI=1S/C12H17NS/c1-9(13)7-14-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8,13H2,1H3
InChIKeySWKAXCJJPCZVIB-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.41
Rot. Bonds4

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine (PubChem CID 66419915) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
PubChem CID66419915
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
SMILESCC(N)CSCC1Cc2ccccc21
InChIInChI=1S/C12H17NS/c1-9(13)7-14-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8,13H2,1H3
InChIKeySWKAXCJJPCZVIB-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
methyl 2-amino-4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)butanoate
CID 66419714
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66397190
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)butan-2-amine
CID 66233726
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
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-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 66395638
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 66417635
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66396805
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine (CID 66419915) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine is CC(N)CSCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine?
The InChIKey is SWKAXCJJPCZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(13)7-14-8-11-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8,13H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine is sourced from PubChem (CID 66419915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).