4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline

C12H17NS — CID 138530647

IUPAC4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline
SMILESCSc1ccc2c(c1)CNCC2(C)C
InChIInChI=1S/C12H17NS/c1-12(2)8-13-7-9-6-10(14-3)4-5-11(9)12/h4-6,13H,7-8H2,1-3H3
InChIKeyUAOCTUJOVUBLRM-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.79
Rot. Bonds1

About 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline

4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline (PubChem CID 138530647) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline
PubChem CID138530647
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline
SMILESCSc1ccc2c(c1)CNCC2(C)C
InChIInChI=1S/C12H17NS/c1-12(2)8-13-7-9-6-10(14-3)4-5-11(9)12/h4-6,13H,7-8H2,1-3H3
InChIKeyUAOCTUJOVUBLRM-UHFFFAOYSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline?
The IUPAC name of 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline (CID 138530647) is 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline.
What is the SMILES notation for 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline?
The canonical SMILES for 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline is CSc1ccc2c(c1)CNCC2(C)C.
What is the InChIKey of 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline?
The InChIKey is UAOCTUJOVUBLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2)8-13-7-9-6-10(14-3)4-5-11(9)12/h4-6,13H,7-8H2,1-3H3.
What are the key properties of 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline?
4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline has a molecular weight of 207.34 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-methylsulfanyl-2,3-dihydro-1H-isoquinoline is sourced from PubChem (CID 138530647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).