2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline

C18H21NS — CID 112812893

IUPAC2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCSCCN1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C18H21NS/c1-20-12-11-19-13-16-9-5-6-10-17(16)18(14-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
InChIKeyIEDWHIUGRSYHIA-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline

2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 112812893) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID112812893
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCSCCN1Cc2ccccc2C(c2ccccc2)C1
InChIInChI=1S/C18H21NS/c1-20-12-11-19-13-16-9-5-6-10-17(16)18(14-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3
InChIKeyIEDWHIUGRSYHIA-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 112812893) is 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline is CSCCN1Cc2ccccc2C(c2ccccc2)C1.
What is the InChIKey of 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is IEDWHIUGRSYHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-20-12-11-19-13-16-9-5-6-10-17(16)18(14-19)15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3.
What are the key properties of 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline?
2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 283.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112812893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).