5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline

C10H15NOS — CID 70328461

IUPAC5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline
SMILESCS(=O)C1=CCCC2=C1CCNC2
InChIInChI=1S/C10H15NOS/c1-13(12)10-4-2-3-8-7-11-6-5-9(8)10/h4,11H,2-3,5-7H2,1H3
InChIKeyZSEMFJIFKOGKQI-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.33
Rot. Bonds1

About 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline

5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline (PubChem CID 70328461) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline.

Molecular Properties

Compound Name5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline
PubChem CID70328461
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline
SMILESCS(=O)C1=CCCC2=C1CCNC2
InChIInChI=1S/C10H15NOS/c1-13(12)10-4-2-3-8-7-11-6-5-9(8)10/h4,11H,2-3,5-7H2,1H3
InChIKeyZSEMFJIFKOGKQI-UHFFFAOYSA-N
XLogP1.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline?
The IUPAC name of 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline (CID 70328461) is 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline.
What is the SMILES notation for 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline?
The canonical SMILES for 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline is CS(=O)C1=CCCC2=C1CCNC2.
What is the InChIKey of 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline?
The InChIKey is ZSEMFJIFKOGKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-13(12)10-4-2-3-8-7-11-6-5-9(8)10/h4,11H,2-3,5-7H2,1H3.
What are the key properties of 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline?
5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline has a molecular weight of 197.30 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfinyl-1,2,3,4,7,8-hexahydroisoquinoline is sourced from PubChem (CID 70328461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).