5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

C13H19NS — CID 115104234

IUPAC5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)SCc1cccc2c1CCNC2
InChIInChI=1S/C13H19NS/c1-10(2)15-9-12-5-3-4-11-8-14-7-6-13(11)12/h3-5,10,14H,6-9H2,1-2H3
InChIKeyKXKAZZFPYZHTLX-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.97
Rot. Bonds3

About 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline

5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 115104234) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID115104234
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)SCc1cccc2c1CCNC2
InChIInChI=1S/C13H19NS/c1-10(2)15-9-12-5-3-4-11-8-14-7-6-13(11)12/h3-5,10,14H,6-9H2,1-2H3
InChIKeyKXKAZZFPYZHTLX-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104136
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343
5-[2-(2-methylpropyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 118428911
5-nonyl-1,2,3,4-tetrahydroisoquinoline
CID 106778358
N-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-amine
CID 115105041
N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 115104862
5-(ethoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 54421275
2-methylpropane;5-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145042992
5-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline;N-methylmethanamine
CID 143839474
N,N-dimethyl-N'-(2-methylpropyl)-N'-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)ethane-1,2-diamine
CID 104557446
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 104557449
3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-ol
CID 105445306

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline (CID 115104234) is 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline is CC(C)SCc1cccc2c1CCNC2.
What is the InChIKey of 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KXKAZZFPYZHTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-10(2)15-9-12-5-3-4-11-8-14-7-6-13(11)12/h3-5,10,14H,6-9H2,1-2H3.
What are the key properties of 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline?
5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 221.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 115104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).