3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite

C12H16NO3S- — CID 174785243

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite
SMILESO=S([O-])OCCCN1CCc2ccccc2C1
InChIInChI=1S/C12H17NO3S/c14-17(15)16-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5H,3,6-10H2,(H,14,15)/p-1
InChIKeyBVVYYITVEWJOHF-UHFFFAOYSA-M
MW254.33 g/mol
LogP1.25
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite

3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite (PubChem CID 174785243) has the molecular formula C12H16NO3S- and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite
PubChem CID174785243
Molecular FormulaC12H16NO3S-
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite
SMILESO=S([O-])OCCCN1CCc2ccccc2C1
InChIInChI=1S/C12H17NO3S/c14-17(15)16-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5H,3,6-10H2,(H,14,15)/p-1
InChIKeyBVVYYITVEWJOHF-UHFFFAOYSA-M
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
3-(4-phenylpiperazin-1-yl)propyl sulfite
CID 174503214
3-(3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonyl chloride
CID 99110095
3-pyrrolidin-1-ylpropyl sulfite
CID 174785148
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]ethanamine
CID 39244545
tert-butyl-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-dimethylsilane
CID 152675325
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite (CID 174785243) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite is O=S([O-])OCCCN1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite?
The InChIKey is BVVYYITVEWJOHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO3S/c14-17(15)16-9-3-7-13-8-6-11-4-1-2-5-12(11)10-13/h1-2,4-5H,3,6-10H2,(H,14,15)/p-1.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite?
3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite has a molecular weight of 254.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl sulfite is sourced from PubChem (CID 174785243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).