7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline

C16H23NOS — CID 57010390

IUPAC7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline
SMILESCOc1ccc2c(c1)CC1CC(CSC)CNC1C2
InChIInChI=1S/C16H23NOS/c1-18-15-4-3-12-8-16-14(6-13(12)7-15)5-11(9-17-16)10-19-2/h3-4,7,11,14,16-17H,5-6,8-10H2,1-2H3
InChIKeyPCBFDJJXJGXSPW-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.75
Rot. Bonds3

About 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline

7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline (PubChem CID 57010390) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline.

Molecular Properties

Compound Name7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline
PubChem CID57010390
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline
SMILESCOc1ccc2c(c1)CC1CC(CSC)CNC1C2
InChIInChI=1S/C16H23NOS/c1-18-15-4-3-12-8-16-14(6-13(12)7-15)5-11(9-17-16)10-19-2/h3-4,7,11,14,16-17H,5-6,8-10H2,1-2H3
InChIKeyPCBFDJJXJGXSPW-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline?
The IUPAC name of 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline (CID 57010390) is 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline.
What is the SMILES notation for 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline?
The canonical SMILES for 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline is COc1ccc2c(c1)CC1CC(CSC)CNC1C2.
What is the InChIKey of 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline?
The InChIKey is PCBFDJJXJGXSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-18-15-4-3-12-8-16-14(6-13(12)7-15)5-11(9-17-16)10-19-2/h3-4,7,11,14,16-17H,5-6,8-10H2,1-2H3.
What are the key properties of 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline?
7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline has a molecular weight of 277.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(methylsulfanylmethyl)-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline is sourced from PubChem (CID 57010390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).