1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane

C9H15NOS — CID 160230392

IUPAC1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane
SMILESCC(=O)[C@@H]1CC2CCCC2=N1.S
InChIInChI=1S/C9H13NO.H2S/c1-6(11)9-5-7-3-2-4-8(7)10-9;/h7,9H,2-5H2,1H3;1H2/t7?,9-;/m0./s1
InChIKeyPKHZCIGCKMRDCC-ABKGKFHGSA-N
MW185.29 g/mol
LogP—
Rot. Bonds1

About 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane

1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane (PubChem CID 160230392) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane.

Molecular Properties

Compound Name1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane
PubChem CID160230392
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane
SMILESCC(=O)[C@@H]1CC2CCCC2=N1.S
InChIInChI=1S/C9H13NO.H2S/c1-6(11)9-5-7-3-2-4-8(7)10-9;/h7,9H,2-5H2,1H3;1H2/t7?,9-;/m0./s1
InChIKeyPKHZCIGCKMRDCC-ABKGKFHGSA-N
XLogP—
TPSA30.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity220

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane?
The IUPAC name of 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane (CID 160230392) is 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane.
What is the SMILES notation for 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane?
The canonical SMILES for 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane is CC(=O)[C@@H]1CC2CCCC2=N1.S.
What is the InChIKey of 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane?
The InChIKey is PKHZCIGCKMRDCC-ABKGKFHGSA-N. The full InChI is InChI=1S/C9H13NO.H2S/c1-6(11)9-5-7-3-2-4-8(7)10-9;/h7,9H,2-5H2,1H3;1H2/t7?,9-;/m0./s1.
What are the key properties of 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane?
1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane has a molecular weight of 185.29 g/mol, XLogP of not available, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-yl]ethanone;sulfane is sourced from PubChem (CID 160230392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).