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

C12H17NS — CID 12978414

IUPAC3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline
SMILESCSC1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H17NS/c1-12(2)8-9-6-4-5-7-10(9)11(13-12)14-3/h4-7,11,13H,8H2,1-3H3
InChIKeyQDDPOXXYNBCDRV-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.97
Rot. Bonds1

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

3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline (PubChem CID 12978414) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline
PubChem CID12978414
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline
SMILESCSC1NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H17NS/c1-12(2)8-9-6-4-5-7-10(9)11(13-12)14-3/h4-7,11,13H,8H2,1-3H3
InChIKeyQDDPOXXYNBCDRV-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline (CID 12978414) is 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline is CSC1NC(C)(C)Cc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline?
The InChIKey is QDDPOXXYNBCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2)8-9-6-4-5-7-10(9)11(13-12)14-3/h4-7,11,13H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline?
3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline has a molecular weight of 207.34 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-methylsulfanyl-2,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 12978414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).