1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione

C13H21NS — CID 155351256

IUPAC1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione
SMILESCC(C)N1C(=S)CC2=C1CCCCCC2
InChIInChI=1S/C13H21NS/c1-10(2)14-12-8-6-4-3-5-7-11(12)9-13(14)15/h10H,3-9H2,1-2H3
InChIKeyPHTLLMQQVOABOX-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.04
Rot. Bonds1

About 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione

1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione (PubChem CID 155351256) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione.

Molecular Properties

Compound Name1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione
PubChem CID155351256
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione
SMILESCC(C)N1C(=S)CC2=C1CCCCCC2
InChIInChI=1S/C13H21NS/c1-10(2)14-12-8-6-4-3-5-7-11(12)9-13(14)15/h10H,3-9H2,1-2H3
InChIKeyPHTLLMQQVOABOX-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione?
The IUPAC name of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione (CID 155351256) is 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione.
What is the SMILES notation for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione?
The canonical SMILES for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione is CC(C)N1C(=S)CC2=C1CCCCCC2.
What is the InChIKey of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione?
The InChIKey is PHTLLMQQVOABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)14-12-8-6-4-3-5-7-11(12)9-13(14)15/h10H,3-9H2,1-2H3.
What are the key properties of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione?
1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione has a molecular weight of 223.38 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-3H-cycloocta[b]pyrrole-2-thione is sourced from PubChem (CID 155351256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).