7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol

C11H15NOS2 — CID 170143731

IUPAC7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol
SMILESCOc1cc(S)c(SC)c2c1C(CN)C2
InChIInChI=1S/C11H15NOS2/c1-13-8-4-9(14)11(15-2)7-3-6(5-12)10(7)8/h4,6,14H,3,5,12H2,1-2H3
InChIKeySBYPMDIKGHEASE-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.30
Rot. Bonds3

About 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol

7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol (PubChem CID 170143731) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol.

Molecular Properties

Compound Name7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol
PubChem CID170143731
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol
SMILESCOc1cc(S)c(SC)c2c1C(CN)C2
InChIInChI=1S/C11H15NOS2/c1-13-8-4-9(14)11(15-2)7-3-6(5-12)10(7)8/h4,6,14H,3,5,12H2,1-2H3
InChIKeySBYPMDIKGHEASE-UHFFFAOYSA-N
XLogP2.30
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol?
The IUPAC name of 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol (CID 170143731) is 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol.
What is the SMILES notation for 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol?
The canonical SMILES for 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol is COc1cc(S)c(SC)c2c1C(CN)C2.
What is the InChIKey of 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol?
The InChIKey is SBYPMDIKGHEASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-13-8-4-9(14)11(15-2)7-3-6(5-12)10(7)8/h4,6,14H,3,5,12H2,1-2H3.
What are the key properties of 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol?
7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol has a molecular weight of 241.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol is sourced from PubChem (CID 170143731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).