2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline

C12H17NS2 — CID 167068168

IUPAC2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(SS)N1CCc2ccccc2C1
InChIInChI=1S/C12H17NS2/c1-12(2,15-14)13-8-7-10-5-3-4-6-11(10)9-13/h3-6,14H,7-9H2,1-2H3
InChIKeyOMHDMXSXHBGFII-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.36
Rot. Bonds2

About 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline

2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 167068168) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID167068168
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCC(C)(SS)N1CCc2ccccc2C1
InChIInChI=1S/C12H17NS2/c1-12(2,15-14)13-8-7-10-5-3-4-6-11(10)9-13/h3-6,14H,7-9H2,1-2H3
InChIKeyOMHDMXSXHBGFII-UHFFFAOYSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
CID 39255650
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
2-methylsulfanyl-3,4-dihydro-1H-isoquinoline
CID 91067326
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-dimethoxy-2-methylbutan-1-amine
CID 66179221
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1,1,3,3-tetramethylguanidine
CID 111055439
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
ethane;N-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 171627514
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
CID 162153943
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783

Frequently Asked Questions

What is the IUPAC name of 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline (CID 167068168) is 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline is CC(C)(SS)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is OMHDMXSXHBGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-12(2,15-14)13-8-7-10-5-3-4-6-11(10)9-13/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 239.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(disulfanyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 167068168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).