(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine

C10H19NOS2 — CID 175614429

IUPAC(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
SMILESCN1CCC[C@@]2(COSS)CCC[C@@H]12
InChIInChI=1S/C10H19NOS2/c1-11-7-3-6-10(8-12-14-13)5-2-4-9(10)11/h9,13H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyKPFBOEZAIMZMQR-NXEZZACHSA-N
MW233.40 g/mol
LogP2.76
Rot. Bonds3

About (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine

(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine (PubChem CID 175614429) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
PubChem CID175614429
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine
SMILESCN1CCC[C@@]2(COSS)CCC[C@@H]12
InChIInChI=1S/C10H19NOS2/c1-11-7-3-6-10(8-12-14-13)5-2-4-9(10)11/h9,13H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyKPFBOEZAIMZMQR-NXEZZACHSA-N
XLogP2.76
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The IUPAC name of (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine (CID 175614429) is (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine.
What is the SMILES notation for (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The canonical SMILES for (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine is CN1CCC[C@@]2(COSS)CCC[C@@H]12.
What is the InChIKey of (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
The InChIKey is KPFBOEZAIMZMQR-NXEZZACHSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-11-7-3-6-10(8-12-14-13)5-2-4-9(10)11/h9,13H,2-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine?
(4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine has a molecular weight of 233.40 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4a-(disulfanyloxymethyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine is sourced from PubChem (CID 175614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).