2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline

C13H19NOS — CID 137382327

IUPAC2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1cccc2c1CN(S(C)=O)CC2
InChIInChI=1S/C13H19NOS/c1-10(2)12-6-4-5-11-7-8-14(16(3)15)9-13(11)12/h4-6,10H,7-9H2,1-3H3
InChIKeyUGZJRZPGGSIRFA-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.46
Rot. Bonds2

About 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline

2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 137382327) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID137382327
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1cccc2c1CN(S(C)=O)CC2
InChIInChI=1S/C13H19NOS/c1-10(2)12-6-4-5-11-7-8-14(16(3)15)9-13(11)12/h4-6,10H,7-9H2,1-3H3
InChIKeyUGZJRZPGGSIRFA-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 137382327) is 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC(C)c1cccc2c1CN(S(C)=O)CC2.
What is the InChIKey of 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UGZJRZPGGSIRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)12-6-4-5-11-7-8-14(16(3)15)9-13(11)12/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline?
2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 237.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-8-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 137382327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).