1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole

C14H17ClN2OS — CID 19936658

IUPAC1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole
SMILESC1CN2CCC12.CC1Nc2ccc(Cl)cc2C1=S=O
InChIInChI=1S/C9H8ClNOS.C5H9N/c1-5-9(13-12)7-4-6(10)2-3-8(7)11-5;1-3-6-4-2-5(1)6/h2-5,11H,1H3;5H,1-4H2
InChIKeyMGTGHKJQRSYXRJ-UHFFFAOYSA-N
MW296.82 g/mol
LogP2.35
Rot. Bonds

About 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole

1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole (PubChem CID 19936658) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole.

Molecular Properties

Compound Name1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole
PubChem CID19936658
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole
SMILESC1CN2CCC12.CC1Nc2ccc(Cl)cc2C1=S=O
InChIInChI=1S/C9H8ClNOS.C5H9N/c1-5-9(13-12)7-4-6(10)2-3-8(7)11-5;1-3-6-4-2-5(1)6/h2-5,11H,1H3;5H,1-4H2
InChIKeyMGTGHKJQRSYXRJ-UHFFFAOYSA-N
XLogP2.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole?
The IUPAC name of 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole (CID 19936658) is 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole.
What is the SMILES notation for 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole?
The canonical SMILES for 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole is C1CN2CCC12.CC1Nc2ccc(Cl)cc2C1=S=O.
What is the InChIKey of 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole?
The InChIKey is MGTGHKJQRSYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS.C5H9N/c1-5-9(13-12)7-4-6(10)2-3-8(7)11-5;1-3-6-4-2-5(1)6/h2-5,11H,1H3;5H,1-4H2.
What are the key properties of 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole?
1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole has a molecular weight of 296.82 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.0]hexane;5-chloro-2-methyl-3-sulfinyl-1,2-dihydroindole is sourced from PubChem (CID 19936658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).