(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine

C12H15NS — CID 166963365

IUPAC(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine
SMILESC=C(S/C=C\N)C1=CC=CC2CC[C@H]12
InChIInChI=1S/C12H15NS/c1-9(14-8-7-13)11-4-2-3-10-5-6-12(10)11/h2-4,7-8,10,12H,1,5-6,13H2/b8-7-/t10?,12-/m0/s1
InChIKeyKPHGGJZPYCNMLP-OHMBXSRMSA-N
MW205.33 g/mol
LogP3.19
Rot. Bonds3

About (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine

(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine (PubChem CID 166963365) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine
PubChem CID166963365
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine
SMILESC=C(S/C=C\N)C1=CC=CC2CC[C@H]12
InChIInChI=1S/C12H15NS/c1-9(14-8-7-13)11-4-2-3-10-5-6-12(10)11/h2-4,7-8,10,12H,1,5-6,13H2/b8-7-/t10?,12-/m0/s1
InChIKeyKPHGGJZPYCNMLP-OHMBXSRMSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine?
The IUPAC name of (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine (CID 166963365) is (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine.
What is the SMILES notation for (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine?
The canonical SMILES for (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine is C=C(S/C=C\N)C1=CC=CC2CC[C@H]12.
What is the InChIKey of (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine?
The InChIKey is KPHGGJZPYCNMLP-OHMBXSRMSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(14-8-7-13)11-4-2-3-10-5-6-12(10)11/h2-4,7-8,10,12H,1,5-6,13H2/b8-7-/t10?,12-/m0/s1.
What are the key properties of (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine?
(Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine has a molecular weight of 205.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[(1S)-2-bicyclo[4.2.0]octa-2,4-dienyl]ethenylsulfanyl]ethenamine is sourced from PubChem (CID 166963365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).