(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol

C15H21NS — CID 10824407

IUPAC(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol
SMILESS[C@H](CN1CC[C@H]2CCC[C@H]21)c1ccccc1
InChIInChI=1S/C15H21NS/c17-15(13-5-2-1-3-6-13)11-16-10-9-12-7-4-8-14(12)16/h1-3,5-6,12,14-15,17H,4,7-11H2/t12-,14-,15-/m1/s1
InChIKeyHLKDUGNJYOJPMO-BPLDGKMQSA-N
MW247.41 g/mol
LogP3.53
Rot. Bonds3

About (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol

(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol (PubChem CID 10824407) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol.

Molecular Properties

Compound Name(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol
PubChem CID10824407
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol
SMILESS[C@H](CN1CC[C@H]2CCC[C@H]21)c1ccccc1
InChIInChI=1S/C15H21NS/c17-15(13-5-2-1-3-6-13)11-16-10-9-12-7-4-8-14(12)16/h1-3,5-6,12,14-15,17H,4,7-11H2/t12-,14-,15-/m1/s1
InChIKeyHLKDUGNJYOJPMO-BPLDGKMQSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol?
The IUPAC name of (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol (CID 10824407) is (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol.
What is the SMILES notation for (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol?
The canonical SMILES for (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol is S[C@H](CN1CC[C@H]2CCC[C@H]21)c1ccccc1.
What is the InChIKey of (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol?
The InChIKey is HLKDUGNJYOJPMO-BPLDGKMQSA-N. The full InChI is InChI=1S/C15H21NS/c17-15(13-5-2-1-3-6-13)11-16-10-9-12-7-4-8-14(12)16/h1-3,5-6,12,14-15,17H,4,7-11H2/t12-,14-,15-/m1/s1.
What are the key properties of (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol?
(1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol has a molecular weight of 247.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-phenylethanethiol is sourced from PubChem (CID 10824407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).