8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline

C16H25NS — CID 146518983

IUPAC8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)c1cccc2c1CN(C(C)SC)CC2
InChIInChI=1S/C16H25NS/c1-5-12(2)15-8-6-7-14-9-10-17(11-16(14)15)13(3)18-4/h6-8,12-13H,5,9-11H2,1-4H3
InChIKeyYRGSYPRGOGTGNN-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.27
Rot. Bonds4

About 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline

8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 146518983) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID146518983
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)c1cccc2c1CN(C(C)SC)CC2
InChIInChI=1S/C16H25NS/c1-5-12(2)15-8-6-7-14-9-10-17(11-16(14)15)13(3)18-4/h6-8,12-13H,5,9-11H2,1-4H3
InChIKeyYRGSYPRGOGTGNN-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline (CID 146518983) is 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline is CCC(C)c1cccc2c1CN(C(C)SC)CC2.
What is the InChIKey of 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YRGSYPRGOGTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-5-12(2)15-8-6-7-14-9-10-17(11-16(14)15)13(3)18-4/h6-8,12-13H,5,9-11H2,1-4H3.
What are the key properties of 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline?
8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-2-(1-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 146518983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).