(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol

C16H22N2S — CID 142563549

IUPAC(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol
SMILESC=C(N)C1C[C@H]2CN(Cc3ccccc3)C[C@@]2(S)C1
InChIInChI=1S/C16H22N2S/c1-12(17)14-7-15-10-18(11-16(15,19)8-14)9-13-5-3-2-4-6-13/h2-6,14-15,19H,1,7-11,17H2/t14?,15-,16-/m0/s1
InChIKeyDOWRZMYCCRHCMO-YVZMLIKISA-N
MW274.43 g/mol
LogP2.67
Rot. Bonds3

About (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol

(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol (PubChem CID 142563549) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol.

Molecular Properties

Compound Name(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol
PubChem CID142563549
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol
SMILESC=C(N)C1C[C@H]2CN(Cc3ccccc3)C[C@@]2(S)C1
InChIInChI=1S/C16H22N2S/c1-12(17)14-7-15-10-18(11-16(15,19)8-14)9-13-5-3-2-4-6-13/h2-6,14-15,19H,1,7-11,17H2/t14?,15-,16-/m0/s1
InChIKeyDOWRZMYCCRHCMO-YVZMLIKISA-N
XLogP2.67
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608
[(1R,5R)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methanamine
CID 129498513
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)methanamine
CID 121205300
5-benzyl-5-azaspiro[2.4]heptan-7-ol
CID 58452923
[(3R)-1-benzyl-5,5-dimethylpiperidin-3-yl]carbamic acid
CID 129241403
(2R,6S)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxamide
CID 86756068
(3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl)carbamic acid
CID 126511178
(3R,5R)-1-benzyl-3-ethylpiperidine-3,5-diol
CID 100975569
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol?
The IUPAC name of (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol (CID 142563549) is (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol.
What is the SMILES notation for (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol?
The canonical SMILES for (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol is C=C(N)C1C[C@H]2CN(Cc3ccccc3)C[C@@]2(S)C1.
What is the InChIKey of (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol?
The InChIKey is DOWRZMYCCRHCMO-YVZMLIKISA-N. The full InChI is InChI=1S/C16H22N2S/c1-12(17)14-7-15-10-18(11-16(15,19)8-14)9-13-5-3-2-4-6-13/h2-6,14-15,19H,1,7-11,17H2/t14?,15-,16-/m0/s1.
What are the key properties of (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol?
(3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol has a molecular weight of 274.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1-aminoethenyl)-2-benzyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-thiol is sourced from PubChem (CID 142563549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).