1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one

C11H19NOS — CID 107031197

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H19NOS/c1-8(14)11(13)12-7-3-5-9-4-2-6-10(9)12/h8-10,14H,2-7H2,1H3
InChIKeyZDFRUHJYFMDRMP-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.10
Rot. Bonds1

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one (PubChem CID 107031197) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
PubChem CID107031197
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H19NOS/c1-8(14)11(13)12-7-3-5-9-4-2-6-10(9)12/h8-10,14H,2-7H2,1H3
InChIKeyZDFRUHJYFMDRMP-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one with MolForge

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Related Compounds

(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloro-2-methylpropan-1-one
CID 65318934
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-bromobutan-1-one
CID 65319513
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-amino-2-methylpentan-1-one
CID 104685219
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one (CID 107031197) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one?
The InChIKey is ZDFRUHJYFMDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-8(14)11(13)12-7-3-5-9-4-2-6-10(9)12/h8-10,14H,2-7H2,1H3.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one has a molecular weight of 213.35 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one is sourced from PubChem (CID 107031197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).