3,4-dihydro-2H-quinolin-1-ylmethanesulfinate

C10H12NO2S- — CID 174943976

IUPAC3,4-dihydro-2H-quinolin-1-ylmethanesulfinate
SMILESO=S([O-])CN1CCCc2ccccc21
InChIInChI=1S/C10H13NO2S/c12-14(13)8-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6H,3,5,7-8H2,(H,12,13)/p-1
InChIKeyLGALWEKDNPGNSU-UHFFFAOYSA-M
MW210.28 g/mol
LogP1.28
Rot. Bonds2

About 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate

3,4-dihydro-2H-quinolin-1-ylmethanesulfinate (PubChem CID 174943976) has the molecular formula C10H12NO2S- and a molecular weight of 210.28 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-ylmethanesulfinate
PubChem CID174943976
Molecular FormulaC10H12NO2S-
Molecular Weight210.28 g/mol
Exact Mass210.06
IUPAC Name3,4-dihydro-2H-quinolin-1-ylmethanesulfinate
SMILESO=S([O-])CN1CCCc2ccccc21
InChIInChI=1S/C10H13NO2S/c12-14(13)8-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6H,3,5,7-8H2,(H,12,13)/p-1
InChIKeyLGALWEKDNPGNSU-UHFFFAOYSA-M
XLogP1.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline
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2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
3,4-dihydro-2H-quinolin-1-ylmethyl formate
CID 174811970
1-(cyclopentylmethyl)-3,4-dihydro-2H-quinoline
CID 82078705
ethane;1-(2-methylpropyl)-3,4-dihydro-2H-quinoline
CID 170597916
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051050
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
fluoro 2-(3,4-dihydro-2H-quinolin-1-yl)acetate
CID 145056467
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
1-oxido-3,4-dihydro-2H-quinoline
CID 18542548

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate (CID 174943976) is 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate is O=S([O-])CN1CCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate?
The InChIKey is LGALWEKDNPGNSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO2S/c12-14(13)8-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6H,3,5,7-8H2,(H,12,13)/p-1.
What are the key properties of 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate?
3,4-dihydro-2H-quinolin-1-ylmethanesulfinate has a molecular weight of 210.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-ylmethanesulfinate is sourced from PubChem (CID 174943976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).