bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one

C16H15NOS — CID 70557702

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S)ccc2N1.c1cc2cc(c1)C2
InChIInChI=1S/C9H9NOS.C7H6/c11-9-4-1-6-5-7(12)2-3-8(6)10-9;1-2-6-4-7(3-1)5-6/h2-3,5,12H,1,4H2,(H,10,11);1-4H,5H2
InChIKeyUDJMOQCNKSFSLD-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.45
Rot. Bonds

About bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one

bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 70557702) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID70557702
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S)ccc2N1.c1cc2cc(c1)C2
InChIInChI=1S/C9H9NOS.C7H6/c11-9-4-1-6-5-7(12)2-3-8(6)10-9;1-2-6-4-7(3-1)5-6/h2-3,5,12H,1,4H2,(H,10,11);1-4H,5H2
InChIKeyUDJMOQCNKSFSLD-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516
6-(diaminomethyl)-3,4-dihydro-1H-quinolin-2-one
CID 116939160
(2-oxo-3,4-dihydro-1H-quinolin-6-yl)boronic acid
CID 59763201
3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
6-(3-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 163249682
6-(2,6-dichlorobenzoyl)-3,4-dihydro-1H-quinolin-2-one
CID 43160665
ethane;6-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 142404052
6-(aziridin-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 82468625
3-amino-N-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanamide
CID 82498531
6-(2-aminopropyl)-3,4-dihydro-1H-quinolin-2-one
CID 82190762

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one (CID 70557702) is bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(S)ccc2N1.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UDJMOQCNKSFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C7H6/c11-9-4-1-6-5-7(12)2-3-8(6)10-9;1-2-6-4-7(3-1)5-6/h2-3,5,12H,1,4H2,(H,10,11);1-4H,5H2.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one?
bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 269.37 g/mol, XLogP of 3.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;6-sulfanyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 70557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).