(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one

C11H9NOS — CID 125489436

IUPAC(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one
SMILESC[C@@]12CC(=O)SC1=Nc1ccccc12
InChIInChI=1S/C11H9NOS/c1-11-6-9(13)14-10(11)12-8-5-3-2-4-7(8)11/h2-5H,6H2,1H3/t11-/m0/s1
InChIKeyNKQQGNJFRWXZGI-NSHDSACASA-N
MW203.27 g/mol
LogP2.65
Rot. Bonds

About (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one

(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one (PubChem CID 125489436) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one.

Molecular Properties

Compound Name(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one
PubChem CID125489436
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one
SMILESC[C@@]12CC(=O)SC1=Nc1ccccc12
InChIInChI=1S/C11H9NOS/c1-11-6-9(13)14-10(11)12-8-5-3-2-4-7(8)11/h2-5H,6H2,1H3/t11-/m0/s1
InChIKeyNKQQGNJFRWXZGI-NSHDSACASA-N
XLogP2.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 100947542
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(4R)-2-tert-butyl-2',2',3',3'-tetramethylspiro[3H-quinoline-4,4'-thietane]
CID 848870
bis(2,3,3-trimethylindole);dihydrobromide
CID 175169971
3,3-dimethylindole-2-carbonitrile
CID 2752626
4-methyl-2-phenyl-4-(trifluoromethyl)-3H-quinoline
CID 90978390
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
2,3-dimethylindole-3-carbaldehyde
CID 174957699
(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal
CID 139068970
3,3-dimethyl-2-phenylindole;ethane
CID 90996712
3-(2-fluorophenyl)-3-methyloxolane-2,5-dione
CID 43134872
2'-methylspiro[3H-cyclopenta[a]naphthalene-2,3'-indole]-1-one
CID 172635557

Frequently Asked Questions

What is the IUPAC name of (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one?
The IUPAC name of (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one (CID 125489436) is (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one.
What is the SMILES notation for (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one?
The canonical SMILES for (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one is C[C@@]12CC(=O)SC1=Nc1ccccc12.
What is the InChIKey of (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one?
The InChIKey is NKQQGNJFRWXZGI-NSHDSACASA-N. The full InChI is InChI=1S/C11H9NOS/c1-11-6-9(13)14-10(11)12-8-5-3-2-4-7(8)11/h2-5H,6H2,1H3/t11-/m0/s1.
What are the key properties of (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one?
(8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one has a molecular weight of 203.27 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS)-8b-methyl-1H-thieno[2,3-b]indol-2-one is sourced from PubChem (CID 125489436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).